Pentacosane

  • GreenMolBD CID : 86
  • Molecular Formula : C25H52
  • Molecular Weight : 352.691
  • Exact Molecular Mass : 352.407
  • IUPAC Name : pentacosane
  • InChI : InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
  • InChI Key : YKNWIILGEFFOPE-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCCCCCCCCCCCCCCCCCC
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCCCCCCCCC
  • 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
9.9985 0 0 0 25 22 0 0 11.7539 624.625 459.426 0.564644

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-218.868957 0.01 -4.197 -11.43485 3.04128 7.238

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 28.2204 11870.1 0.859409 Severe None None Degradable 1.25E-8 0.00137441

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
PENTACOSANE
n-Pentacosane
629-99-2
UNII-BON9H94Y8V
BON9H94Y8V
MFCD00009353
Pentacosane, analytical standard
EINECS 211-123-6
Pentacosane, 99%
Tetracosane, methyl-
NSC 158663
AI3-36478
AC1L1ZJ3
n-Pentacosane, 99% 1g
DTXSID2060882
CHEBI:32938
CTK0J1999
HSDB 8355
MolPort-003-929-240
Pentacosane[StandardMaterialforGC]
YKNWIILGEFFOPE-UHFFFAOYSA-N
CH3-[CH2]23-CH3
ZINC6920418
ANW-42125
LMFA11000582
NSC158663
AKOS015843190
NSC-158663
RTR-021692
TRA0049053
KS-0000153V
CC-33089
LP002884
DB-054365
TL8004354
TR-021692
FT-0632671
P0139
S0297
ST45022218
C-24770
I14-19387
2A4605C9-A088-458C-AD58-AA987FF6C408
Pentacosane Solution, 10,000 mg/L, 1 ml (RM, ISO GUIDE 34)
28503-88-0

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Pentacosane
Abelmoschus esculentus (L.) Moench Pod 3
Abrus precatorius L. Seed 5
Andrographis paniculata Aerial 20
Azadirachta indica A. juss. Fruit coat 63
Colocasia esculenta Linn. Cormel 1 , 5
Coriandrum sativum Linn. Seed 1
Cucurbita maxima Duchesne Fruit; Leaf 1
Jasminum graniflorum Flower 2
Magnolia grandiflora Flower 11
Microcos paniculata Leaf 2
Oryza sativa L. Hull 5
Rosa damascena Petal 1 , 12

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
310278586Glentham Life Sciences Ltd.Source URLSource DetailGL1154Source Record URL
162091465Chembase.cnSource URLSource Detail104482Source Record URL
104328908ABI ChemSource URLSource DetailAC1L1ZJ3Source Record URL
349191227Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0709373Source Record URL
329847881abcr GmbHSource URLSource DetailAB140084Source Record URL
316441218abcr GmbHSource URLSource DetailAB207085Source Record URL
3155837ChemExper Chemical DirectorySource URLSource Detailjic@@@DiUUUUUUUjjjjjjjj@@@Source Record URL
354304068iChemical Technology USA IncSource URLSource DetailEBD2204692Source Record URL
125332190ISpharmSource URLSource DetailI14-19387Source Record URL
24857256Sigma-AldrichSource URLSource Detail286931_ALDRICHSource Record URL
24867968Sigma-AldrichSource URLSource Detail442699_SUPELCOSource Record URL
329767139Sigma-AldrichSource URLSource Detail76493_SIALSource Record URL
252377028AHH Chemical co.,ltdSource URLSource DetailMT-20669Source Record URL
336304021Angene ChemicalSource URLSource DetailAGN-PC-0WANU1Source Record URL
347803474Alfa ChemistrySource URLSource Detail629-99-2Source Record URL
160809625AnwardSource URLSource DetailANW-42125Source Record URL
347633763LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN01746084Source Record URL
340510173LGC StandardsSource URLSource DetailDRE-C15973500Source Record URL
340511689LGC StandardsSource URLSource DetailDRE-GA09010093DISource Record URL
204362215TractusSource URLSource DetailRTR-021692Source Record URL
135569850TractusSource URLSource DetailTR-021692Source Record URL
252270676TractusSource URLSource DetailTRA0049053Source Record URL
318516183CambridgeChemSource URLSource DetailYB49306Source Record URL
87574392TCI (Tokyo Chemical Industry)Source URLSource DetailP0139Source Record URL
87575821TCI (Tokyo Chemical Industry)Source URLSource DetailS0297Source Record URL
258214939ZINCSource URLSource DetailZINC6920418Source Record URL
164816465Finetech Industry LimitedSource URLSource DetailFT-0632671Source Record URL
321940652AcadechemSource URLSource DetailACDS-075769Source Record URL
355188356MuseChemSource URLSource DetailR069540Source Record URL
347729843Yuhao ChemicalSource URLSource DetailLQ1275Source Record URL
91692289MolPortSource URLSource DetailMolPort-003-929-240Source Record URL
241113158ChemMolSource URLSource Detail99122262Source Record URL
57327590NovoSeekSource URLSource Detail12406Source Record URL
151982609AKos Consulting & SolutionsSource URLSource DetailAKOS015843190Source Record URL
310118839Aurora Fine Chemicals LLCSource URLSource DetailA17.891.122Source Record URL
374064299Combi-BlocksSource URLSource DetailQF-2408Source Record URL
85088501MP BiomedicalsSource URLSource Detail156069Source Record URL
51075453MP BiomedicalsSource URLSource Detail225426Source Record URL
3605390371717 CheMall CorporationSource URLSource DetailBG07880325Source Record URL
202825696Debye Scientific Co., LtdSource URLSource DetailDB-054365Source Record URL
144020617TimTecSource URLSource DetailST45022218Source Record URL
342433364Wubei-BiochemSource URLSource DetailWB015228SUSource Record URL
318269215Chem-Space.com DatabaseSource URLSource DetailCSC000057076Source Record URL
346448391King ScientificSource URLSource DetailKS-0000153VSource Record URL
162487001ChemTikSource URLSource DetailCTK0J1999Source Record URL
49834216Hangzhou Trylead Chemical TechnologySource URLSource DetailTL8004354Source Record URL
329734550VladaChemSource URLSource DetailVL143695Source Record URL