[4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride

C34H53ClN2O2 — CID 164512150

IUPAC[4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride
SMILESCCCCCCCCCCCCC(C#N)(CCC[NH+](C)CCc1cccc(OC)c1)c1cccc(OC)c1.[Cl-]
InChIInChI=1S/C34H52N2O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-23-34(29-35,31-19-16-21-33(28-31)38-4)24-17-25-36(2)26-22-30-18-15-20-32(27-30)37-3;/h15-16,18-21,27-28H,5-14,17,22-26H2,1-4H3;1H
InChIKeySPIVBBPTKHDDSC-UHFFFAOYSA-N
MW557.26 g/mol
LogP4.32
Rot. Bonds21

About [4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride

[4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride (PubChem CID 164512150) has the molecular formula C34H53ClN2O2 and a molecular weight of 557.26 g/mol. Its IUPAC name is [4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride.

Molecular Properties

Compound Name[4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride
PubChem CID164512150
Molecular FormulaC34H53ClN2O2
Molecular Weight557.26 g/mol
Exact Mass556.38
IUPAC Name[4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride
SMILESCCCCCCCCCCCCC(C#N)(CCC[NH+](C)CCc1cccc(OC)c1)c1cccc(OC)c1.[Cl-]
InChIInChI=1S/C34H52N2O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-23-34(29-35,31-19-16-21-33(28-31)38-4)24-17-25-36(2)26-22-30-18-15-20-32(27-30)37-3;/h15-16,18-21,27-28H,5-14,17,22-26H2,1-4H3;1H
InChIKeySPIVBBPTKHDDSC-UHFFFAOYSA-N
XLogP4.32
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(2S)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile;hydrochloride
CID 91827013
1-methoxy-3-nonadecylbenzene
CID 154507578
2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride
CID 70061582
5-(dimethylamino)-2-ethyl-2-(3-methoxyphenyl)pentanenitrile
CID 154344406
2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile
CID 13316584
2-[(3-methoxyphenyl)methyl]-2-methylbutanenitrile
CID 65378065
2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile
CID 70063216
1-methoxy-3-propylbenzene
CID 14270128

Frequently Asked Questions

What is the IUPAC name of [4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride?
The IUPAC name of [4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride (CID 164512150) is [4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride.
What is the SMILES notation for [4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride?
The canonical SMILES for [4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride is CCCCCCCCCCCCC(C#N)(CCC[NH+](C)CCc1cccc(OC)c1)c1cccc(OC)c1.[Cl-].
What is the InChIKey of [4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride?
The InChIKey is SPIVBBPTKHDDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-23-34(29-35,31-19-16-21-33(28-31)38-4)24-17-25-36(2)26-22-30-18-15-20-32(27-30)37-3;/h15-16,18-21,27-28H,5-14,17,22-26H2,1-4H3;1H.
What are the key properties of [4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride?
[4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride has a molecular weight of 557.26 g/mol, XLogP of 4.32, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride is sourced from PubChem (CID 164512150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).