2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile

C20H36N4 — CID 58701458

IUPAC2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile
SMILES[C-]#[N+]C(CC(C)C)(CC(C)C)/N=N/C(C#N)(CC(C)C)CC(C)C
InChIInChI=1S/C20H36N4/c1-15(2)10-19(14-21,11-16(3)4)23-24-20(22-9,12-17(5)6)13-18(7)8/h15-18H,10-13H2,1-8H3/b24-23+
InChIKeyKHCNEVFVPJPEBP-WCWDXBQESA-N
MW332.54 g/mol
LogP6.50
Rot. Bonds10

About 2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile

2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile (PubChem CID 58701458) has the molecular formula C20H36N4 and a molecular weight of 332.54 g/mol. Its IUPAC name is 2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile.

Molecular Properties

Compound Name2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile
PubChem CID58701458
Molecular FormulaC20H36N4
Molecular Weight332.54 g/mol
Exact Mass332.29
IUPAC Name2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile
SMILES[C-]#[N+]C(CC(C)C)(CC(C)C)/N=N/C(C#N)(CC(C)C)CC(C)C
InChIInChI=1S/C20H36N4/c1-15(2)10-19(14-21,11-16(3)4)23-24-20(22-9,12-17(5)6)13-18(7)8/h15-18H,10-13H2,1-8H3/b24-23+
InChIKeyKHCNEVFVPJPEBP-WCWDXBQESA-N
XLogP6.50
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.54
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile?
The IUPAC name of 2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile (CID 58701458) is 2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile.
What is the SMILES notation for 2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile?
The canonical SMILES for 2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile is [C-]#[N+]C(CC(C)C)(CC(C)C)/N=N/C(C#N)(CC(C)C)CC(C)C.
What is the InChIKey of 2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile?
The InChIKey is KHCNEVFVPJPEBP-WCWDXBQESA-N. The full InChI is InChI=1S/C20H36N4/c1-15(2)10-19(14-21,11-16(3)4)23-24-20(22-9,12-17(5)6)13-18(7)8/h15-18H,10-13H2,1-8H3/b24-23+.
What are the key properties of 2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile?
2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile has a molecular weight of 332.54 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-isocyano-2,6-dimethylheptan-4-yl)diazenyl]-4-methyl-2-(2-methylpropyl)pentanenitrile is sourced from PubChem (CID 58701458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).