2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile

C32H47N3O2 — CID 70062190

IUPAC2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile
SMILESCCCCCCCCCC(C#N)(CCCC(CCc1cccc(OC)c1)/N=N\C)c1cccc(OC)c1
InChIInChI=1S/C32H47N3O2/c1-5-6-7-8-9-10-11-22-32(26-33,28-16-13-19-31(25-28)37-4)23-14-17-29(35-34-2)21-20-27-15-12-18-30(24-27)36-3/h12-13,15-16,18-19,24-25,29H,5-11,14,17,20-23H2,1-4H3/b35-34-
InChIKeyFGOUEKXKHWXDDY-KNWKATPGSA-N
MW505.75 g/mol
LogP8.86
Rot. Bonds19

About 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile

2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile (PubChem CID 70062190) has the molecular formula C32H47N3O2 and a molecular weight of 505.75 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile
PubChem CID70062190
Molecular FormulaC32H47N3O2
Molecular Weight505.75 g/mol
Exact Mass505.37
IUPAC Name2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile
SMILESCCCCCCCCCC(C#N)(CCCC(CCc1cccc(OC)c1)/N=N\C)c1cccc(OC)c1
InChIInChI=1S/C32H47N3O2/c1-5-6-7-8-9-10-11-22-32(26-33,28-16-13-19-31(25-28)37-4)23-14-17-29(35-34-2)21-20-27-15-12-18-30(24-27)36-3/h12-13,15-16,18-19,24-25,29H,5-11,14,17,20-23H2,1-4H3/b35-34-
InChIKeyFGOUEKXKHWXDDY-KNWKATPGSA-N
XLogP8.86
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile
CID 70061805
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile
CID 70061922
2-(3-hydroxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile
CID 70518079
2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride
CID 70061582
2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile
CID 70061814
2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile
CID 70063216
2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile
CID 70083225
[4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride
CID 164512150
(6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride
CID 67920340
(2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride
CID 91827013
1-methoxy-3-nonadecylbenzene
CID 154507578
5-(dimethylamino)-2-ethyl-2-(3-methoxyphenyl)pentanenitrile
CID 154344406

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile (CID 70062190) is 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile is CCCCCCCCCC(C#N)(CCCC(CCc1cccc(OC)c1)/N=N\C)c1cccc(OC)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile?
The InChIKey is FGOUEKXKHWXDDY-KNWKATPGSA-N. The full InChI is InChI=1S/C32H47N3O2/c1-5-6-7-8-9-10-11-22-32(26-33,28-16-13-19-31(25-28)37-4)23-14-17-29(35-34-2)21-20-27-15-12-18-30(24-27)36-3/h12-13,15-16,18-19,24-25,29H,5-11,14,17,20-23H2,1-4H3/b35-34-.
What are the key properties of 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile?
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile has a molecular weight of 505.75 g/mol, XLogP of 8.86, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile is sourced from PubChem (CID 70062190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).