(6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride

C35H53ClN4O3 — CID 67920340

IUPAC(6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride
SMILESC/N=N/[C@H](CCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)CCc1cccc(OC)c1.CCCC(C#N)C(C)C.Cl
InChIInChI=1S/C27H37N3O3.C8H15N.ClH/c1-20(2)27(19-28,22-13-15-25(32-5)26(18-22)33-6)16-8-10-23(30-29-3)14-12-21-9-7-11-24(17-21)31-4;1-4-5-8(6-9)7(2)3;/h7,9,11,13,15,17-18,20,23H,8,10,12,14,16H2,1-6H3;7-8H,4-5H2,1-3H3;1H/b30-29+;;/t23-,27?;;/m1../s1
InChIKeyNOCZCFOZQJXEDQ-UMSKKQSJSA-N
MW613.29 g/mol
LogP9.39
Rot. Bonds16

About (6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride

(6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride (PubChem CID 67920340) has the molecular formula C35H53ClN4O3 and a molecular weight of 613.29 g/mol. Its IUPAC name is (6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride.

Molecular Properties

Compound Name(6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride
PubChem CID67920340
Molecular FormulaC35H53ClN4O3
Molecular Weight613.29 g/mol
Exact Mass612.38
IUPAC Name(6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride
SMILESC/N=N/[C@H](CCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)CCc1cccc(OC)c1.CCCC(C#N)C(C)C.Cl
InChIInChI=1S/C27H37N3O3.C8H15N.ClH/c1-20(2)27(19-28,22-13-15-25(32-5)26(18-22)33-6)16-8-10-23(30-29-3)14-12-21-9-7-11-24(17-21)31-4;1-4-5-8(6-9)7(2)3;/h7,9,11,13,15,17-18,20,23H,8,10,12,14,16H2,1-6H3;7-8H,4-5H2,1-3H3;1H/b30-29+;;/t23-,27?;;/m1../s1
InChIKeyNOCZCFOZQJXEDQ-UMSKKQSJSA-N
XLogP9.39
TPSA99.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.29
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile
CID 70063216
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-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride
CID 70061582
2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
CID 145475505
2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile
CID 70083225
(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70440530
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70372205

Frequently Asked Questions

What is the IUPAC name of (6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride?
The IUPAC name of (6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride (CID 67920340) is (6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride.
What is the SMILES notation for (6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride?
The canonical SMILES for (6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride is C/N=N/[C@H](CCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)CCc1cccc(OC)c1.CCCC(C#N)C(C)C.Cl.
What is the InChIKey of (6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride?
The InChIKey is NOCZCFOZQJXEDQ-UMSKKQSJSA-N. The full InChI is InChI=1S/C27H37N3O3.C8H15N.ClH/c1-20(2)27(19-28,22-13-15-25(32-5)26(18-22)33-6)16-8-10-23(30-29-3)14-12-21-9-7-11-24(17-21)31-4;1-4-5-8(6-9)7(2)3;/h7,9,11,13,15,17-18,20,23H,8,10,12,14,16H2,1-6H3;7-8H,4-5H2,1-3H3;1H/b30-29+;;/t23-,27?;;/m1../s1.
What are the key properties of (6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride?
(6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride has a molecular weight of 613.29 g/mol, XLogP of 9.39, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride is sourced from PubChem (CID 67920340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).