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

C34H51N3O2 — CID 70061805

IUPAC2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile
SMILESCCCCCCCCCCCC(C#N)(CCCC(CCc1cccc(OC)c1)/N=N\C)c1cccc(OC)c1
InChIInChI=1S/C34H51N3O2/c1-5-6-7-8-9-10-11-12-13-24-34(28-35,30-18-15-21-33(27-30)39-4)25-16-19-31(37-36-2)23-22-29-17-14-20-32(26-29)38-3/h14-15,17-18,20-21,26-27,31H,5-13,16,19,22-25H2,1-4H3/b37-36-
InChIKeySXPBLKQXEJEOFE-KRYSQPQISA-N
MW533.80 g/mol
LogP9.64
Rot. Bonds21

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

2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile (PubChem CID 70061805) has the molecular formula C34H51N3O2 and a molecular weight of 533.80 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile
PubChem CID70061805
Molecular FormulaC34H51N3O2
Molecular Weight533.80 g/mol
Exact Mass533.40
IUPAC Name2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile
SMILESCCCCCCCCCCCC(C#N)(CCCC(CCc1cccc(OC)c1)/N=N\C)c1cccc(OC)c1
InChIInChI=1S/C34H51N3O2/c1-5-6-7-8-9-10-11-12-13-24-34(28-35,30-18-15-21-33(27-30)39-4)25-16-19-31(37-36-2)23-22-29-17-14-20-32(26-29)38-3/h14-15,17-18,20-21,26-27,31H,5-13,16,19,22-25H2,1-4H3/b37-36-
InChIKeySXPBLKQXEJEOFE-KRYSQPQISA-N
XLogP9.64
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 59.64
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]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-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]tridecanenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile (CID 70061805) is 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile is CCCCCCCCCCCC(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]tridecanenitrile?
The InChIKey is SXPBLKQXEJEOFE-KRYSQPQISA-N. The full InChI is InChI=1S/C34H51N3O2/c1-5-6-7-8-9-10-11-12-13-24-34(28-35,30-18-15-21-33(27-30)39-4)25-16-19-31(37-36-2)23-22-29-17-14-20-32(26-29)38-3/h14-15,17-18,20-21,26-27,31H,5-13,16,19,22-25H2,1-4H3/b37-36-.
What are the key properties of 2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile?
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile has a molecular weight of 533.80 g/mol, XLogP of 9.64, 21 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]tridecanenitrile is sourced from PubChem (CID 70061805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).