2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile

C20H36N4 — CID 19602172

IUPAC2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile
SMILESCCCC(C#N)(CC(C)CC)/N=N/C(C#N)(CCC)CC(C)CC
InChIInChI=1S/C20H36N4/c1-7-11-19(15-21,13-17(5)9-3)23-24-20(16-22,12-8-2)14-18(6)10-4/h17-18H,7-14H2,1-6H3/b24-23+
InChIKeyRRHOTFRKJKMPQB-WCWDXBQESA-N
MW332.54 g/mol
LogP6.44
Rot. Bonds12

About 2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile

2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile (PubChem CID 19602172) has the molecular formula C20H36N4 and a molecular weight of 332.54 g/mol. Its IUPAC name is 2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile.

Molecular Properties

Compound Name2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile
PubChem CID19602172
Molecular FormulaC20H36N4
Molecular Weight332.54 g/mol
Exact Mass332.29
IUPAC Name2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile
SMILESCCCC(C#N)(CC(C)CC)/N=N/C(C#N)(CCC)CC(C)CC
InChIInChI=1S/C20H36N4/c1-7-11-19(15-21,13-17(5)9-3)23-24-20(16-22,12-8-2)14-18(6)10-4/h17-18H,7-14H2,1-6H3/b24-23+
InChIKeyRRHOTFRKJKMPQB-WCWDXBQESA-N
XLogP6.44
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.54
LogP ≤ 56.44
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-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile?
The IUPAC name of 2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile (CID 19602172) is 2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile.
What is the SMILES notation for 2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile?
The canonical SMILES for 2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile is CCCC(C#N)(CC(C)CC)/N=N/C(C#N)(CCC)CC(C)CC.
What is the InChIKey of 2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile?
The InChIKey is RRHOTFRKJKMPQB-WCWDXBQESA-N. The full InChI is InChI=1S/C20H36N4/c1-7-11-19(15-21,13-17(5)9-3)23-24-20(16-22,12-8-2)14-18(6)10-4/h17-18H,7-14H2,1-6H3/b24-23+.
What are the key properties of 2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile?
2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile has a molecular weight of 332.54 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile is sourced from PubChem (CID 19602172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).