(E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C23H19N4O+ — CID 135575797

IUPAC(E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C(/O)c2cc[n+](Cc3ccccc3)cc2)nc2ccccc21
InChIInChI=1S/C23H18N4O/c1-26-21-10-6-5-9-20(21)25-23(26)19(15-24)22(28)18-11-13-27(14-12-18)16-17-7-3-2-4-8-17/h2-14H,16H2,1H3/p+1
InChIKeyWZECEOSUSIYIQG-UHFFFAOYSA-O
MW367.43 g/mol
LogP3.86
Rot. Bonds4

About (E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 135575797) has the molecular formula C23H19N4O+ and a molecular weight of 367.43 g/mol. Its IUPAC name is (E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID135575797
Molecular FormulaC23H19N4O+
Molecular Weight367.43 g/mol
Exact Mass367.16
IUPAC Name(E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C(/O)c2cc[n+](Cc3ccccc3)cc2)nc2ccccc21
InChIInChI=1S/C23H18N4O/c1-26-21-10-6-5-9-20(21)25-23(26)19(15-24)22(28)18-11-13-27(14-12-18)16-17-7-3-2-4-8-17/h2-14H,16H2,1H3/p+1
InChIKeyWZECEOSUSIYIQG-UHFFFAOYSA-O
XLogP3.86
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate
CID 135883660
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 135521654
(Z)-3-(4-fluorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135521703
3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 3286676
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 135432528
3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
CID 5051221
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2873155
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile
CID 135401595
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
(Z)-3-(5-bromothiophen-2-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135432497
4-bromo-4,4-difluoro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4702453

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 135575797) is (E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(/C(C#N)=C(/O)c2cc[n+](Cc3ccccc3)cc2)nc2ccccc21.
What is the InChIKey of (E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is WZECEOSUSIYIQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N4O/c1-26-21-10-6-5-9-20(21)25-23(26)19(15-24)22(28)18-11-13-27(14-12-18)16-17-7-3-2-4-8-17/h2-14H,16H2,1H3/p+1.
What are the key properties of (E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 367.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135575797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).