1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole

C17H18N3+ — CID 6489920

IUPAC1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole
SMILESCCn1c(/C=C/c2cc[n+](C)cc2)nc2ccccc21
InChIInChI=1S/C17H18N3/c1-3-20-16-7-5-4-6-15(16)18-17(20)9-8-14-10-12-19(2)13-11-14/h4-13H,3H2,1-2H3/q+1
InChIKeyQGOJVZGBOSTERD-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.05
Rot. Bonds3

About 1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole

1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole (PubChem CID 6489920) has the molecular formula C17H18N3+ and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole.

Molecular Properties

Compound Name1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole
PubChem CID6489920
Molecular FormulaC17H18N3+
Molecular Weight264.35 g/mol
Exact Mass264.15
IUPAC Name1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole
SMILESCCn1c(/C=C/c2cc[n+](C)cc2)nc2ccccc21
InChIInChI=1S/C17H18N3/c1-3-20-16-7-5-4-6-15(16)18-17(20)9-8-14-10-12-19(2)13-11-14/h4-13H,3H2,1-2H3/q+1
InChIKeyQGOJVZGBOSTERD-UHFFFAOYSA-N
XLogP3.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(E)-2-(1-ethylbenzimidazol-2-yl)ethenyl]benzimidazole;dihydrate
CID 139069013
1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]benzimidazole
CID 2919944
1-butyl-2-(2-phenylethenyl)benzimidazole
CID 2896888
1-pentyl-2-(2-phenylethenyl)benzimidazole
CID 3761593
9-ethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole iodide
CID 171700207
1-octadecyl-2-(2-phenylethenyl)benzimidazole
CID 4153645
(NE)-N-[(1-ethylbenzimidazol-2-yl)methylidene]hydroxylamine
CID 136636081
2-[2-(4-chlorophenyl)ethenyl]-1-[(4-chlorophenyl)methyl]benzimidazole
CID 3719210
N,N-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)ethenyl]aniline
CID 78505875
2-[2-[(E)-2-phenylethenyl]benzimidazol-1-yl]acetonitrile
CID 82144934
2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole
CID 157188103
1-[[4-[(E)-2-(1-ethylbenzimidazol-2-yl)ethenyl]phenyl]methyl]-3-methylpyrrolidin-2-one
CID 151429243

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole?
The IUPAC name of 1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole (CID 6489920) is 1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole.
What is the SMILES notation for 1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole?
The canonical SMILES for 1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole is CCn1c(/C=C/c2cc[n+](C)cc2)nc2ccccc21.
What is the InChIKey of 1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole?
The InChIKey is QGOJVZGBOSTERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3/c1-3-20-16-7-5-4-6-15(16)18-17(20)9-8-14-10-12-19(2)13-11-14/h4-13H,3H2,1-2H3/q+1.
What are the key properties of 1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole?
1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole has a molecular weight of 264.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzimidazole is sourced from PubChem (CID 6489920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).