21,25-dimethylhentriacontanenitrile

C33H65N — CID 527376

IUPAC21,25-dimethylhentriacontanenitrile
SMILESCCCCCCC(C)CCCC(C)CCCCCCCCCCCCCCCCCCCC#N
InChIInChI=1S/C33H65N/c1-4-5-6-23-27-32(2)29-26-30-33(3)28-24-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-25-31-34/h32-33H,4-30H2,1-3H3
InChIKeyHOUCVRDSKSRYPK-UHFFFAOYSA-N
MW475.89 g/mol
LogP12.33
Rot. Bonds28

About 21,25-dimethylhentriacontanenitrile

21,25-dimethylhentriacontanenitrile (PubChem CID 527376) has the molecular formula C33H65N and a molecular weight of 475.89 g/mol. Its IUPAC name is 21,25-dimethylhentriacontanenitrile.

Molecular Properties

Compound Name21,25-dimethylhentriacontanenitrile
PubChem CID527376
Molecular FormulaC33H65N
Molecular Weight475.89 g/mol
Exact Mass475.51
IUPAC Name21,25-dimethylhentriacontanenitrile
SMILESCCCCCCC(C)CCCC(C)CCCCCCCCCCCCCCCCCCCC#N
InChIInChI=1S/C33H65N/c1-4-5-6-23-27-32(2)29-26-30-33(3)28-24-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-25-31-34/h32-33H,4-30H2,1-3H3
InChIKeyHOUCVRDSKSRYPK-UHFFFAOYSA-N
XLogP12.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.89
LogP ≤ 512.33
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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Related Compounds

21-methylhentriacontanenitrile
CID 527382
21,27-dimethylnonacosanenitrile
CID 527379
7,11-dimethylpentatriacontane
CID 6430674
15,19-dimethylpentatriacontane
CID 521781
8,12,20-trimethyltetracontane
CID 6430679
(15R,19S)-15,19-dimethylheptatriacontane
CID 162889716
11,15-dimethylheptacosane
CID 6430046
octadecanenitrile
CID 12532
10,14,18-trimethyldotriacontane
CID 86017574
10,14-dimethyltetratriacontane
CID 86017565
11,15-dimethyltritriacontane
CID 521778
6,10-dimethyloctadecane
CID 86144179

Frequently Asked Questions

What is the IUPAC name of 21,25-dimethylhentriacontanenitrile?
The IUPAC name of 21,25-dimethylhentriacontanenitrile (CID 527376) is 21,25-dimethylhentriacontanenitrile.
What is the SMILES notation for 21,25-dimethylhentriacontanenitrile?
The canonical SMILES for 21,25-dimethylhentriacontanenitrile is CCCCCCC(C)CCCC(C)CCCCCCCCCCCCCCCCCCCC#N.
What is the InChIKey of 21,25-dimethylhentriacontanenitrile?
The InChIKey is HOUCVRDSKSRYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65N/c1-4-5-6-23-27-32(2)29-26-30-33(3)28-24-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-25-31-34/h32-33H,4-30H2,1-3H3.
What are the key properties of 21,25-dimethylhentriacontanenitrile?
21,25-dimethylhentriacontanenitrile has a molecular weight of 475.89 g/mol, XLogP of 12.33, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21,25-dimethylhentriacontanenitrile is sourced from PubChem (CID 527376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).