2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile

C27H50N4 — CID 140975099

IUPAC2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile
SMILESCCC(C)CC(C#N)(/N=N/C(C(C)CC)C(C#N)(CC(C)CC)C(C)CC)C(C)CC
InChIInChI=1S/C27H50N4/c1-11-20(6)16-26(18-28,23(9)14-4)25(22(8)13-3)30-31-27(19-29,24(10)15-5)17-21(7)12-2/h20-25H,11-17H2,1-10H3/b31-30+
InChIKeyPUDPQLKCQZJCSR-NVQSTNCTSA-N
MW430.73 g/mol
LogP8.59
Rot. Bonds15

About 2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile

2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile (PubChem CID 140975099) has the molecular formula C27H50N4 and a molecular weight of 430.73 g/mol. Its IUPAC name is 2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile.

Molecular Properties

Compound Name2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile
PubChem CID140975099
Molecular FormulaC27H50N4
Molecular Weight430.73 g/mol
Exact Mass430.40
IUPAC Name2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile
SMILESCCC(C)CC(C#N)(/N=N/C(C(C)CC)C(C#N)(CC(C)CC)C(C)CC)C(C)CC
InChIInChI=1S/C27H50N4/c1-11-20(6)16-26(18-28,23(9)14-4)25(22(8)13-3)30-31-27(19-29,24(10)15-5)17-21(7)12-2/h20-25H,11-17H2,1-10H3/b31-30+
InChIKeyPUDPQLKCQZJCSR-NVQSTNCTSA-N
XLogP8.59
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 58.59
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-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile?
The IUPAC name of 2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile (CID 140975099) is 2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile.
What is the SMILES notation for 2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile?
The canonical SMILES for 2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile is CCC(C)CC(C#N)(/N=N/C(C(C)CC)C(C#N)(CC(C)CC)C(C)CC)C(C)CC.
What is the InChIKey of 2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile?
The InChIKey is PUDPQLKCQZJCSR-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H50N4/c1-11-20(6)16-26(18-28,23(9)14-4)25(22(8)13-3)30-31-27(19-29,24(10)15-5)17-21(7)12-2/h20-25H,11-17H2,1-10H3/b31-30+.
What are the key properties of 2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile?
2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile has a molecular weight of 430.73 g/mol, XLogP of 8.59, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-[(4-cyano-3,6-dimethyloctan-4-yl)diazenyl]-4-methyl-2-(2-methylbutyl)hexanenitrile is sourced from PubChem (CID 140975099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).