Tricosane

  • GreenMolBD CID : 84
  • Molecular Formula : C23H48
  • Molecular Weight : 324.637
  • Exact Molecular Mass : 324.376
  • IUPAC Name : tricosane
  • InChI : InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3
  • InChI Key : FIGVVZUWCLSUEI-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCCCCCCCCC
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCCCCCCC
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

1.2. Taxonomy Tree

1.3. Alternative Parent

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Acyclic alkane; Alkane; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
9.2183 0 0 0 23 20 0 0 10.8305 575.767 424.961 0.563834

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-201.666082 0 -4.194 -11.43522 3.0478 7.242

4. Compound Reactivity

DLP nRFG nLMR
15 0 0

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 22.9388 15537.8 0.879603 Severe None None Degradable 5.74E-8 0.00328556

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No No Yes Yes Yes

7. Synonyms

Name
TRICOSANE
n-Tricosane
638-67-5
Tricosan
Docosane, methyl-
UNII-T166B8R1VC
T166B8R1VC
FIGVVZUWCLSUEI-UHFFFAOYSA-N
CH3-[CH2]21-CH3
MFCD00009350
SBB061601
AK129860
Tricosane, analytical standard
EINECS 211-347-4
NSC 78487
Tricosane, 99%
AI3-35917
AC1L1ZSU
n-TRICOSANE, 97%
DTXSID7047699
Tricosane[StandardMaterialforGC]
CHEBI:32934
CTK1J1294
HSDB 8353
MolPort-003-928-820
KS-000014GF
NSC78487
ZINC6920416
ANW-42124
LMFA11000589
NSC-78487
AKOS015843179
MCULE-8733316594
RTR-021950
TRA0060891
VZ33975
AN-20452
CC-35297
LP000381
DB-054568
KB-261152
TL8004513
TR-021950
FT-0632718
S0295
ST24031948
ST51047608
C17433
A834566
C-19821
I14-2188
D3CD819C-C009-4DE8-8A12-BEFA098575B2
UNII-J3N6X3YK96 component FIGVVZUWCLSUEI-UHFFFAOYSA-N
69233-29-0

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Tricosane
Abelmoschus esculentus (L.) Moench Pod 3
Andrographis paniculata Aerial 20
Azadirachta indica A. juss. Fruit coat 63
Cucurbita maxima Duchesne Fruit; Leaf 1
Jasminum graniflorum Flower 2
Leea indica Leaf 2
Magnolia grandiflora Flower; Leaf 11 , 14
Rosa damascena Petal; Flower 1 , 6 , 9 , 12 , 13
Rumex vesicarius Fruit 2

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
340510970LGC StandardsSource URLSource DetailDRE-C17805000Source Record URL
249851686SyntreeSource URLSource DetailST24031948Source Record URL
342433350Wubei-BiochemSource URLSource DetailWB014607SUSource Record URL
162091713Chembase.cnSource URLSource Detail104732Source Record URL
85090059MP BiomedicalsSource URLSource Detail156990Source Record URL
56371574MP BiomedicalsSource URLSource Detail219249Source Record URL
202824320Debye Scientific Co., LtdSource URLSource DetailDB-054568Source Record URL
24855889Sigma-AldrichSource URLSource Detail263850_ALDRICHSource Record URL
329756483Sigma-AldrichSource URLSource Detail442712-U_SUPELCOSource Record URL
329770039Sigma-AldrichSource URLSource Detail91447_SIALSource Record URL
310281169Glentham Life Sciences Ltd.Source URLSource DetailGL3920Source Record URL
162568500ChemTikSource URLSource DetailCTK1J1294Source Record URL
160809624AnwardSource URLSource DetailANW-42124Source Record URL
252035671Bide Pharmatech Ltd.Source URLSource DetailBD145794Source Record URL
223677370AN PharmaTechSource URLSource DetailAN-20452Source Record URL
143435564TimTecSource URLSource DetailSBB061601Source Record URL
143801507TimTecSource URLSource DetailST51047608Source Record URL
275933951BePharm Ltd.Source URLSource DetailB145794Source Record URL
126674677ChemMolSource URLSource Detail49413326Source Record URL
241114519ChemMolSource URLSource Detail99123623Source Record URL
253217786MculeSource URLSource DetailMCULE-8733316594Source Record URL
258214937ZINCSource URLSource DetailZINC6920416Source Record URL
91691870MolPortSource URLSource DetailMolPort-003-928-820Source Record URL
374041033Combi-BlocksSource URLSource DetailQB-3282Source Record URL
131322211Amadis ChemicalSource URLSource DetailA834566Source Record URL
49834371Hangzhou Trylead Chemical TechnologySource URLSource DetailTL8004513Source Record URL
164816512Finetech Industry LimitedSource URLSource DetailFT-0632718Source Record URL
204357524TractusSource URLSource DetailRTR-021950Source Record URL
135569848TractusSource URLSource DetailTR-021950Source Record URL
252270680TractusSource URLSource DetailTRA0060891Source Record URL
87575819TCI (Tokyo Chemical Industry)Source URLSource DetailS0295Source Record URL
87576479TCI (Tokyo Chemical Industry)Source URLSource DetailT0568Source Record URL
252357806AHH Chemical co.,ltdSource URLSource DetailMT-59774Source Record URL
255452608OXCHEM CORPORATIONSource URLSource DetailAX8145794Source Record URL
346694356LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00194941Source Record URL
316397731abcr GmbHSource URLSource DetailAB119267Source Record URL
322071785Pi ChemicalsSource URLSource DetailPI-12686Source Record URL
3610083461717 CheMall CorporationSource URLSource DetailBG07820058Source Record URL
57327677NovoSeekSource URLSource Detail12534Source Record URL
104329259ABI ChemSource URLSource DetailAC1L1ZSUSource Record URL
206252291Vesino Industrial Co., LtdSource URLSource DetailVZ33975Source Record URL
346446778King ScientificSource URLSource DetailKS-000014GFSource Record URL
196351322Angene ChemicalSource URLSource DetailAGN-PC-0CHUNMSource Record URL
318344866CambridgeChemSource URLSource DetailCB24320Source Record URL
254782030Boc SciencesSource URLSource Detail638-67-5Source Record URL
349201533Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0719679Source Record URL
318258425Chem-Space.com DatabaseSource URLSource DetailCSC000037627Source Record URL
172910914Nanjing KaimuboSource URLSource DetailKB-261152Source Record URL
3157365ChemExper Chemical DirectorySource URLSource Detailjnm@@@DiUUUUUUZjjjjjjh@@Source Record URL
85246389ISpharmSource URLSource DetailI14-2188Source Record URL
151982598AKos Consulting & SolutionsSource URLSource DetailAKOS015843179Source Record URL
321913948AcadechemSource URLSource DetailACDS-031302Source Record URL
355188752MuseChemSource URLSource DetailR069546Source Record URL