17,21,25-trimethyltritriacontanenitrile

C36H71N — CID 527349

IUPAC17,21,25-trimethyltritriacontanenitrile
SMILESCCCCCCCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCC#N
InChIInChI=1S/C36H71N/c1-5-6-7-8-19-22-27-34(2)29-25-31-36(4)32-26-30-35(3)28-23-20-17-15-13-11-9-10-12-14-16-18-21-24-33-37/h34-36H,5-32H2,1-4H3
InChIKeyWWXIFCZTFPBQKX-UHFFFAOYSA-N
MW517.97 g/mol
LogP13.36
Rot. Bonds30

About 17,21,25-trimethyltritriacontanenitrile

17,21,25-trimethyltritriacontanenitrile (PubChem CID 527349) has the molecular formula C36H71N and a molecular weight of 517.97 g/mol. Its IUPAC name is 17,21,25-trimethyltritriacontanenitrile.

Molecular Properties

Compound Name17,21,25-trimethyltritriacontanenitrile
PubChem CID527349
Molecular FormulaC36H71N
Molecular Weight517.97 g/mol
Exact Mass517.56
IUPAC Name17,21,25-trimethyltritriacontanenitrile
SMILESCCCCCCCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCC#N
InChIInChI=1S/C36H71N/c1-5-6-7-8-19-22-27-34(2)29-25-31-36(4)32-26-30-35(3)28-23-20-17-15-13-11-9-10-12-14-16-18-21-24-33-37/h34-36H,5-32H2,1-4H3
InChIKeyWWXIFCZTFPBQKX-UHFFFAOYSA-N
XLogP13.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.97
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17,21,25-trimethyltritriacontanenitrile?
The IUPAC name of 17,21,25-trimethyltritriacontanenitrile (CID 527349) is 17,21,25-trimethyltritriacontanenitrile.
What is the SMILES notation for 17,21,25-trimethyltritriacontanenitrile?
The canonical SMILES for 17,21,25-trimethyltritriacontanenitrile is CCCCCCCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCC#N.
What is the InChIKey of 17,21,25-trimethyltritriacontanenitrile?
The InChIKey is WWXIFCZTFPBQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71N/c1-5-6-7-8-19-22-27-34(2)29-25-31-36(4)32-26-30-35(3)28-23-20-17-15-13-11-9-10-12-14-16-18-21-24-33-37/h34-36H,5-32H2,1-4H3.
What are the key properties of 17,21,25-trimethyltritriacontanenitrile?
17,21,25-trimethyltritriacontanenitrile has a molecular weight of 517.97 g/mol, XLogP of 13.36, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17,21,25-trimethyltritriacontanenitrile is sourced from PubChem (CID 527349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).