2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile

C36H55N3O5 — CID 70083225

IUPAC2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile
SMILESCCCCCCCCCCC(C#N)(CCCC(CCc1ccc(OC)c(OC)c1)/N=N\C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C36H55N3O5/c1-8-9-10-11-12-13-14-15-22-36(27-37,29-25-33(42-5)35(44-7)34(26-29)43-6)23-16-17-30(39-38-2)20-18-28-19-21-31(40-3)32(24-28)41-4/h19,21,24-26,30H,8-18,20,22-23H2,1-7H3/b39-38-
InChIKeyNAGBASDXEFWCGA-OKULSNQLSA-N
MW609.85 g/mol
LogP9.28
Rot. Bonds23

About 2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile

2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile (PubChem CID 70083225) has the molecular formula C36H55N3O5 and a molecular weight of 609.85 g/mol. Its IUPAC name is 2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile.

Molecular Properties

Compound Name2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile
PubChem CID70083225
Molecular FormulaC36H55N3O5
Molecular Weight609.85 g/mol
Exact Mass609.41
IUPAC Name2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile
SMILESCCCCCCCCCCC(C#N)(CCCC(CCc1ccc(OC)c(OC)c1)/N=N\C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C36H55N3O5/c1-8-9-10-11-12-13-14-15-22-36(27-37,29-25-33(42-5)35(44-7)34(26-29)43-6)23-16-17-30(39-38-2)20-18-28-19-21-31(40-3)32(24-28)41-4/h19,21,24-26,30H,8-18,20,22-23H2,1-7H3/b39-38-
InChIKeyNAGBASDXEFWCGA-OKULSNQLSA-N
XLogP9.28
TPSA94.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.85
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile
CID 70062190
2-(3-hydroxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile
CID 70518079
(2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile
CID 94865428
(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
2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile
CID 70063216
2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile
CID 172750472
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate
CID 152761289
2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
CID 19747805

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile?
The IUPAC name of 2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile (CID 70083225) is 2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile.
What is the SMILES notation for 2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile?
The canonical SMILES for 2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile is CCCCCCCCCCC(C#N)(CCCC(CCc1ccc(OC)c(OC)c1)/N=N\C)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile?
The InChIKey is NAGBASDXEFWCGA-OKULSNQLSA-N. The full InChI is InChI=1S/C36H55N3O5/c1-8-9-10-11-12-13-14-15-22-36(27-37,29-25-33(42-5)35(44-7)34(26-29)43-6)23-16-17-30(39-38-2)20-18-28-19-21-31(40-3)32(24-28)41-4/h19,21,24-26,30H,8-18,20,22-23H2,1-7H3/b39-38-.
What are the key properties of 2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile?
2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile has a molecular weight of 609.85 g/mol, XLogP of 9.28, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile is sourced from PubChem (CID 70083225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).