17,21,25,29-tetramethylpentatriacontanenitrile

C39H77N — CID 527348

IUPAC17,21,25,29-tetramethylpentatriacontanenitrile
SMILESCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCC#N
InChIInChI=1S/C39H77N/c1-6-7-8-21-27-36(2)29-24-31-38(4)33-26-34-39(5)32-25-30-37(3)28-22-19-17-15-13-11-9-10-12-14-16-18-20-23-35-40/h36-39H,6-34H2,1-5H3
InChIKeyKNMUUJSPBRLSGP-UHFFFAOYSA-N
MW560.05 g/mol
LogP14.39
Rot. Bonds32

About 17,21,25,29-tetramethylpentatriacontanenitrile

17,21,25,29-tetramethylpentatriacontanenitrile (PubChem CID 527348) has the molecular formula C39H77N and a molecular weight of 560.05 g/mol. Its IUPAC name is 17,21,25,29-tetramethylpentatriacontanenitrile.

Molecular Properties

Compound Name17,21,25,29-tetramethylpentatriacontanenitrile
PubChem CID527348
Molecular FormulaC39H77N
Molecular Weight560.05 g/mol
Exact Mass559.61
IUPAC Name17,21,25,29-tetramethylpentatriacontanenitrile
SMILESCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCC#N
InChIInChI=1S/C39H77N/c1-6-7-8-21-27-36(2)29-24-31-38(4)33-26-34-39(5)32-25-30-37(3)28-22-19-17-15-13-11-9-10-12-14-16-18-20-23-35-40/h36-39H,6-34H2,1-5H3
InChIKeyKNMUUJSPBRLSGP-UHFFFAOYSA-N
XLogP14.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.05
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 17,21,25,29-tetramethylpentatriacontanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17,21,25,29-tetramethylpentatriacontanenitrile?
The IUPAC name of 17,21,25,29-tetramethylpentatriacontanenitrile (CID 527348) is 17,21,25,29-tetramethylpentatriacontanenitrile.
What is the SMILES notation for 17,21,25,29-tetramethylpentatriacontanenitrile?
The canonical SMILES for 17,21,25,29-tetramethylpentatriacontanenitrile is CCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCC#N.
What is the InChIKey of 17,21,25,29-tetramethylpentatriacontanenitrile?
The InChIKey is KNMUUJSPBRLSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77N/c1-6-7-8-21-27-36(2)29-24-31-38(4)33-26-34-39(5)32-25-30-37(3)28-22-19-17-15-13-11-9-10-12-14-16-18-20-23-35-40/h36-39H,6-34H2,1-5H3.
What are the key properties of 17,21,25,29-tetramethylpentatriacontanenitrile?
17,21,25,29-tetramethylpentatriacontanenitrile has a molecular weight of 560.05 g/mol, XLogP of 14.39, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17,21,25,29-tetramethylpentatriacontanenitrile is sourced from PubChem (CID 527348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).