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

C36H55N3O2 — CID 70061922

IUPAC2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile
SMILESCCCCCCCCCCCCCC(C#N)(CCCC(CCc1cccc(OC)c1)/N=N\C)c1cccc(OC)c1
InChIInChI=1S/C36H55N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-26-36(30-37,32-20-17-23-35(29-32)41-4)27-18-21-33(39-38-2)25-24-31-19-16-22-34(28-31)40-3/h16-17,19-20,22-23,28-29,33H,5-15,18,21,24-27H2,1-4H3/b39-38-
InChIKeyMCWMIUSOSDWVQI-OKULSNQLSA-N
MW561.86 g/mol
LogP10.42
Rot. Bonds23

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

2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile (PubChem CID 70061922) has the molecular formula C36H55N3O2 and a molecular weight of 561.86 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile
PubChem CID70061922
Molecular FormulaC36H55N3O2
Molecular Weight561.86 g/mol
Exact Mass561.43
IUPAC Name2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile
SMILESCCCCCCCCCCCCCC(C#N)(CCCC(CCc1cccc(OC)c1)/N=N\C)c1cccc(OC)c1
InChIInChI=1S/C36H55N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-26-36(30-37,32-20-17-23-35(29-32)41-4)27-18-21-33(39-38-2)25-24-31-19-16-22-34(28-31)40-3/h16-17,19-20,22-23,28-29,33H,5-15,18,21,24-27H2,1-4H3/b39-38-
InChIKeyMCWMIUSOSDWVQI-OKULSNQLSA-N
XLogP10.42
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.86
LogP ≤ 510.42
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]undecanenitrile
CID 70062190
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]pentadecanenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile (CID 70061922) is 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile is CCCCCCCCCCCCCC(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]pentadecanenitrile?
The InChIKey is MCWMIUSOSDWVQI-OKULSNQLSA-N. The full InChI is InChI=1S/C36H55N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-26-36(30-37,32-20-17-23-35(29-32)41-4)27-18-21-33(39-38-2)25-24-31-19-16-22-34(28-31)40-3/h16-17,19-20,22-23,28-29,33H,5-15,18,21,24-27H2,1-4H3/b39-38-.
What are the key properties of 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile?
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile has a molecular weight of 561.86 g/mol, XLogP of 10.42, 23 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]pentadecanenitrile is sourced from PubChem (CID 70061922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).