2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile

C18H32N4 — CID 54040720

IUPAC2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile
SMILESCCC(C)CC(C#N)(CC)/N=N/C(C#N)(CC)CC(C)CC
InChIInChI=1S/C18H32N4/c1-7-15(5)11-17(9-3,13-19)21-22-18(10-4,14-20)12-16(6)8-2/h15-16H,7-12H2,1-6H3/b22-21+
InChIKeyLMCYHCYXKIEEQQ-QURGRASLSA-N
MW304.48 g/mol
LogP5.66
Rot. Bonds10

About 2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile

2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile (PubChem CID 54040720) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is 2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile.

Molecular Properties

Compound Name2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile
PubChem CID54040720
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile
SMILESCCC(C)CC(C#N)(CC)/N=N/C(C#N)(CC)CC(C)CC
InChIInChI=1S/C18H32N4/c1-7-15(5)11-17(9-3,13-19)21-22-18(10-4,14-20)12-16(6)8-2/h15-16H,7-12H2,1-6H3/b22-21+
InChIKeyLMCYHCYXKIEEQQ-QURGRASLSA-N
XLogP5.66
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile?
The IUPAC name of 2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile (CID 54040720) is 2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile.
What is the SMILES notation for 2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile?
The canonical SMILES for 2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile is CCC(C)CC(C#N)(CC)/N=N/C(C#N)(CC)CC(C)CC.
What is the InChIKey of 2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile?
The InChIKey is LMCYHCYXKIEEQQ-QURGRASLSA-N. The full InChI is InChI=1S/C18H32N4/c1-7-15(5)11-17(9-3,13-19)21-22-18(10-4,14-20)12-16(6)8-2/h15-16H,7-12H2,1-6H3/b22-21+.
What are the key properties of 2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile?
2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile has a molecular weight of 304.48 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5-methylheptan-3-yl)diazenyl]-2-ethyl-4-methylhexanenitrile is sourced from PubChem (CID 54040720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).