[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium

C23H26N5O2+ — CID 135779736

IUPAC[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)C/C(O)=C(\C#N)c1nc2ccccc2n1C
InChIInChI=1S/C23H25N5O2/c1-15-8-7-9-16(2)22(15)26-21(30)14-27(3)13-20(29)17(12-24)23-25-18-10-5-6-11-19(18)28(23)4/h5-11,29H,13-14H2,1-4H3,(H,26,30)/p+1/b20-17-
InChIKeyOOHIAUOLSZMPPA-JZJYNLBNSA-O
MW404.49 g/mol
LogP2.14
Rot. Bonds6

About [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium

[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 135779736) has the molecular formula C23H26N5O2+ and a molecular weight of 404.49 g/mol. Its IUPAC name is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID135779736
Molecular FormulaC23H26N5O2+
Molecular Weight404.49 g/mol
Exact Mass404.21
IUPAC Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)C/C(O)=C(\C#N)c1nc2ccccc2n1C
InChIInChI=1S/C23H25N5O2/c1-15-8-7-9-16(2)22(15)26-21(30)14-27(3)13-20(29)17(12-24)23-25-18-10-5-6-11-19(18)28(23)4/h5-11,29H,13-14H2,1-4H3,(H,26,30)/p+1/b20-17-
InChIKeyOOHIAUOLSZMPPA-JZJYNLBNSA-O
XLogP2.14
TPSA95.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 135774690
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 135779728
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate
CID 135665430
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-(4-methylphenyl)acetate
CID 135550468
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate
CID 135550487
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 135820563
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate
CID 135550431
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 3-methoxy-4-methylbenzoate
CID 135735264
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 135432528
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 135780438

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium (CID 135779736) is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1cccc(C)c1NC(=O)C[NH+](C)C/C(O)=C(\C#N)c1nc2ccccc2n1C.
What is the InChIKey of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is OOHIAUOLSZMPPA-JZJYNLBNSA-O. The full InChI is InChI=1S/C23H25N5O2/c1-15-8-7-9-16(2)22(15)26-21(30)14-27(3)13-20(29)17(12-24)23-25-18-10-5-6-11-19(18)28(23)4/h5-11,29H,13-14H2,1-4H3,(H,26,30)/p+1/b20-17-.
What are the key properties of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 404.49 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 135779736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).