21-methylhentriacontanenitrile

C32H63N — CID 527382

IUPAC21-methylhentriacontanenitrile
SMILESCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCCC#N
InChIInChI=1S/C32H63N/c1-3-4-5-6-7-20-23-26-29-32(2)30-27-24-21-18-16-14-12-10-8-9-11-13-15-17-19-22-25-28-31-33/h32H,3-30H2,1-2H3
InChIKeyWBJVNQITGCHJDG-UHFFFAOYSA-N
MW461.86 g/mol
LogP12.09
Rot. Bonds28

About 21-methylhentriacontanenitrile

21-methylhentriacontanenitrile (PubChem CID 527382) has the molecular formula C32H63N and a molecular weight of 461.86 g/mol. Its IUPAC name is 21-methylhentriacontanenitrile.

Molecular Properties

Compound Name21-methylhentriacontanenitrile
PubChem CID527382
Molecular FormulaC32H63N
Molecular Weight461.86 g/mol
Exact Mass461.50
IUPAC Name21-methylhentriacontanenitrile
SMILESCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCCC#N
InChIInChI=1S/C32H63N/c1-3-4-5-6-7-20-23-26-29-32(2)30-27-24-21-18-16-14-12-10-8-9-11-13-15-17-19-22-25-28-31-33/h32H,3-30H2,1-2H3
InChIKeyWBJVNQITGCHJDG-UHFFFAOYSA-N
XLogP12.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.86
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 21-methylhentriacontanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

21,25-dimethylhentriacontanenitrile
CID 527376
21,27-dimethylnonacosanenitrile
CID 527379
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
6-hexyltridecanenitrile
CID 129015600
8-methyloctadecane
CID 530154
11-methylpentacosane
CID 526107
7,13-dimethylnonatriacontane
CID 91752073
7,13-dimethylhexacosane
CID 91751102
15-methylhentetracontane
CID 56936162
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274

Frequently Asked Questions

What is the IUPAC name of 21-methylhentriacontanenitrile?
The IUPAC name of 21-methylhentriacontanenitrile (CID 527382) is 21-methylhentriacontanenitrile.
What is the SMILES notation for 21-methylhentriacontanenitrile?
The canonical SMILES for 21-methylhentriacontanenitrile is CCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCCC#N.
What is the InChIKey of 21-methylhentriacontanenitrile?
The InChIKey is WBJVNQITGCHJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63N/c1-3-4-5-6-7-20-23-26-29-32(2)30-27-24-21-18-16-14-12-10-8-9-11-13-15-17-19-22-25-28-31-33/h32H,3-30H2,1-2H3.
What are the key properties of 21-methylhentriacontanenitrile?
21-methylhentriacontanenitrile has a molecular weight of 461.86 g/mol, XLogP of 12.09, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methylhentriacontanenitrile is sourced from PubChem (CID 527382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).