4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide

C32H31FIN3O — CID 154594311

IUPAC4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide
SMILESCOc1ccc(-c2cc(/C=C/c3ccc(N(C)CCCC#N)cc3)[n+](C)c(-c3ccc(F)cc3)c2)cc1.[I-]
InChIInChI=1S/C32H31FN3O.HI/c1-35(21-5-4-20-34)29-15-6-24(7-16-29)8-17-30-22-27(25-11-18-31(37-3)19-12-25)23-32(36(30)2)26-9-13-28(33)14-10-26;/h6-19,22-23H,4-5,21H2,1-3H3;1H/q+1;/p-1
InChIKeyQUMBEHCEXCKLOH-UHFFFAOYSA-M
MW619.52 g/mol
LogP3.91
Rot. Bonds9

About 4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide

4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide (PubChem CID 154594311) has the molecular formula C32H31FIN3O and a molecular weight of 619.52 g/mol. Its IUPAC name is 4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide.

Molecular Properties

Compound Name4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide
PubChem CID154594311
Molecular FormulaC32H31FIN3O
Molecular Weight619.52 g/mol
Exact Mass619.15
IUPAC Name4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide
SMILESCOc1ccc(-c2cc(/C=C/c3ccc(N(C)CCCC#N)cc3)[n+](C)c(-c3ccc(F)cc3)c2)cc1.[I-]
InChIInChI=1S/C32H31FN3O.HI/c1-35(21-5-4-20-34)29-15-6-24(7-16-29)8-17-30-22-27(25-11-18-31(37-3)19-12-25)23-32(36(30)2)26-9-13-28(33)14-10-26;/h6-19,22-23H,4-5,21H2,1-3H3;1H/q+1;/p-1
InChIKeyQUMBEHCEXCKLOH-UHFFFAOYSA-M
XLogP3.91
TPSA40.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium
CID 2855579
4-(4-fluoro-N-methylanilino)butanenitrile
CID 60965381
2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium perchlorate
CID 2855578
4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 154594200
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,6-dimethylpyridin-1-ium
CID 154594189
3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide
CID 158762719
[2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol
CID 154594234
4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 154594091
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862
4-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1-pyridinyl]butanenitrile
CID 82152044
4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide
CID 154594280
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide?
The IUPAC name of 4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide (CID 154594311) is 4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide.
What is the SMILES notation for 4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide?
The canonical SMILES for 4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide is COc1ccc(-c2cc(/C=C/c3ccc(N(C)CCCC#N)cc3)[n+](C)c(-c3ccc(F)cc3)c2)cc1.[I-].
What is the InChIKey of 4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide?
The InChIKey is QUMBEHCEXCKLOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H31FN3O.HI/c1-35(21-5-4-20-34)29-15-6-24(7-16-29)8-17-30-22-27(25-11-18-31(37-3)19-12-25)23-32(36(30)2)26-9-13-28(33)14-10-26;/h6-19,22-23H,4-5,21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide?
4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide has a molecular weight of 619.52 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]butanenitrile iodide is sourced from PubChem (CID 154594311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).