henicosanedinitrile

C21H38N2 — CID 87345062

IUPAChenicosanedinitrile
SMILESN#CCCCCCCCCCCCCCCCCCCCC#N
InChIInChI=1S/C21H38N2/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23/h1-19H2
InChIKeyBNDLRPADGWKVOT-UHFFFAOYSA-N
MW318.55 g/mol
LogP7.45
Rot. Bonds18

About henicosanedinitrile

henicosanedinitrile (PubChem CID 87345062) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is henicosanedinitrile.

Molecular Properties

Compound Namehenicosanedinitrile
PubChem CID87345062
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Namehenicosanedinitrile
SMILESN#CCCCCCCCCCCCCCCCCCCCC#N
InChIInChI=1S/C21H38N2/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23/h1-19H2
InChIKeyBNDLRPADGWKVOT-UHFFFAOYSA-N
XLogP7.45
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octadecanenitrile
CID 12532
12-silyldodecanenitrile
CID 150980762
undecanenitrile
CID 16722
7-(2-cyanoethyl)tridecanedinitrile
CID 122418945
5-silylpentanenitrile
CID 173242016
20-oxoicosanenitrile
CID 54108861
oct-7-enenitrile
CID 10909562
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
hexadeca-6,8,10-triynedinitrile
CID 171119204
4-bromobutanenitrile;5-bromopentanenitrile
CID 88806001
10-cyanodecanamide
CID 87916786
henicos-10-ynenitrile;hydrochloride
CID 142049012

Frequently Asked Questions

What is the IUPAC name of henicosanedinitrile?
The IUPAC name of henicosanedinitrile (CID 87345062) is henicosanedinitrile.
What is the SMILES notation for henicosanedinitrile?
The canonical SMILES for henicosanedinitrile is N#CCCCCCCCCCCCCCCCCCCCC#N.
What is the InChIKey of henicosanedinitrile?
The InChIKey is BNDLRPADGWKVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23/h1-19H2.
What are the key properties of henicosanedinitrile?
henicosanedinitrile has a molecular weight of 318.55 g/mol, XLogP of 7.45, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for henicosanedinitrile is sourced from PubChem (CID 87345062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).