2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride

C40H64ClN3O3 — CID 70061582

IUPAC2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride
SMILESCCCCCCCCCCCCCCCC(C#N)(CCCC(CCc1cc(OC)cc(OC)c1)/N=N\C)c1cccc(OCC)c1.Cl
InChIInChI=1S/C40H63N3O3.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-27-40(33-41,35-22-20-24-37(31-35)46-7-2)28-21-23-36(43-42-3)26-25-34-29-38(44-4)32-39(30-34)45-5;/h20,22,24,29-32,36H,6-19,21,23,25-28H2,1-5H3;1H/b43-42-;
InChIKeyWGWLWOVGBONIOV-CULKPDOISA-N
MW670.42 g/mol
LogP12.02
Rot. Bonds27

About 2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride

2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride (PubChem CID 70061582) has the molecular formula C40H64ClN3O3 and a molecular weight of 670.42 g/mol. Its IUPAC name is 2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride.

Molecular Properties

Compound Name2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride
PubChem CID70061582
Molecular FormulaC40H64ClN3O3
Molecular Weight670.42 g/mol
Exact Mass669.46
IUPAC Name2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride
SMILESCCCCCCCCCCCCCCCC(C#N)(CCCC(CCc1cc(OC)cc(OC)c1)/N=N\C)c1cccc(OCC)c1.Cl
InChIInChI=1S/C40H63N3O3.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-27-40(33-41,35-22-20-24-37(31-35)46-7-2)28-21-23-36(43-42-3)26-25-34-29-38(44-4)32-39(30-34)45-5;/h20,22,24,29-32,36H,6-19,21,23,25-28H2,1-5H3;1H/b43-42-;
InChIKeyWGWLWOVGBONIOV-CULKPDOISA-N
XLogP12.02
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.42
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
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
(6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride
CID 67920340
[4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride
CID 164512150
(2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride
CID 91827013
5-(dimethylamino)-2-ethyl-2-(3-methoxyphenyl)pentanenitrile
CID 154344406
5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
CID 22158460
2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile
CID 13316584

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride?
The IUPAC name of 2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride (CID 70061582) is 2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride.
What is the SMILES notation for 2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride?
The canonical SMILES for 2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride is CCCCCCCCCCCCCCCC(C#N)(CCCC(CCc1cc(OC)cc(OC)c1)/N=N\C)c1cccc(OCC)c1.Cl.
What is the InChIKey of 2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride?
The InChIKey is WGWLWOVGBONIOV-CULKPDOISA-N. The full InChI is InChI=1S/C40H63N3O3.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-27-40(33-41,35-22-20-24-37(31-35)46-7-2)28-21-23-36(43-42-3)26-25-34-29-38(44-4)32-39(30-34)45-5;/h20,22,24,29-32,36H,6-19,21,23,25-28H2,1-5H3;1H/b43-42-;.
What are the key properties of 2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride?
2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride has a molecular weight of 670.42 g/mol, XLogP of 12.02, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride is sourced from PubChem (CID 70061582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).