2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile

C34H51N3O2 — CID 70063216

IUPAC2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile
SMILESCCCCCC(CCCCC)C(C#N)(CCCC(CCc1cccc(OC)c1)/N=N\C)c1cccc(OC)c1
InChIInChI=1S/C34H51N3O2/c1-6-8-10-16-29(17-11-9-7-2)34(27-35,30-18-13-21-33(26-30)39-5)24-14-19-31(37-36-3)23-22-28-15-12-20-32(25-28)38-4/h12-13,15,18,20-21,25-26,29,31H,6-11,14,16-17,19,22-24H2,1-5H3/b37-36-
InChIKeySCAOVXFZRFHSDX-KRYSQPQISA-N
MW533.80 g/mol
LogP9.50
Rot. Bonds20

About 2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile

2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile (PubChem CID 70063216) has the molecular formula C34H51N3O2 and a molecular weight of 533.80 g/mol. Its IUPAC name is 2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile.

Molecular Properties

Compound Name2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile
PubChem CID70063216
Molecular FormulaC34H51N3O2
Molecular Weight533.80 g/mol
Exact Mass533.40
IUPAC Name2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile
SMILESCCCCCC(CCCCC)C(C#N)(CCCC(CCc1cccc(OC)c1)/N=N\C)c1cccc(OC)c1
InChIInChI=1S/C34H51N3O2/c1-6-8-10-16-29(17-11-9-7-2)34(27-35,30-18-13-21-33(26-30)39-5)24-14-19-31(37-36-3)23-22-28-15-12-20-32(25-28)38-4/h12-13,15,18,20-21,25-26,29,31H,6-11,14,16-17,19,22-24H2,1-5H3/b37-36-
InChIKeySCAOVXFZRFHSDX-KRYSQPQISA-N
XLogP9.50
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 59.50
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-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile
CID 70062190
2-(3-hydroxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile
CID 70518079
(6R)-2-(3,4-dimethoxyphenyl)-8-(3-methoxyphenyl)-6-(methyldiazenyl)-2-propan-2-yloctanenitrile;2-propan-2-ylpentanenitrile;hydrochloride
CID 67920340
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-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile
CID 70083225
1-methoxy-3-nonadecylbenzene
CID 154507578
[4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride
CID 164512150
1-(3-methoxyphenyl)dodecan-2-amine
CID 63417344
1-methoxy-3-propylbenzene
CID 14270128

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile?
The IUPAC name of 2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile (CID 70063216) is 2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile.
What is the SMILES notation for 2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile?
The canonical SMILES for 2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile is CCCCCC(CCCCC)C(C#N)(CCCC(CCc1cccc(OC)c1)/N=N\C)c1cccc(OC)c1.
What is the InChIKey of 2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile?
The InChIKey is SCAOVXFZRFHSDX-KRYSQPQISA-N. The full InChI is InChI=1S/C34H51N3O2/c1-6-8-10-16-29(17-11-9-7-2)34(27-35,30-18-13-21-33(26-30)39-5)24-14-19-31(37-36-3)23-22-28-15-12-20-32(25-28)38-4/h12-13,15,18,20-21,25-26,29,31H,6-11,14,16-17,19,22-24H2,1-5H3/b37-36-.
What are the key properties of 2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile?
2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile has a molecular weight of 533.80 g/mol, XLogP of 9.50, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile is sourced from PubChem (CID 70063216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).