(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

C18H23N4O+ — CID 135678668

IUPAC(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCn1c(/C(C#N)=C(\O)C[NH+]2CCCCCC2)nc2ccccc21
InChIInChI=1S/C18H22N4O/c1-21-16-9-5-4-8-15(16)20-18(21)14(12-19)17(23)13-22-10-6-2-3-7-11-22/h4-5,8-9,23H,2-3,6-7,10-11,13H2,1H3/p+1/b17-14-
InChIKeyUGBINCXWLWYEMO-VKAVYKQESA-O
MW311.41 g/mol
LogP1.82
Rot. Bonds3

About (Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (PubChem CID 135678668) has the molecular formula C18H23N4O+ and a molecular weight of 311.41 g/mol. Its IUPAC name is (Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
PubChem CID135678668
Molecular FormulaC18H23N4O+
Molecular Weight311.41 g/mol
Exact Mass311.19
IUPAC Name(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCn1c(/C(C#N)=C(\O)C[NH+]2CCCCCC2)nc2ccccc21
InChIInChI=1S/C18H22N4O/c1-21-16-9-5-4-8-15(16)20-18(21)14(12-19)17(23)13-22-10-6-2-3-7-11-22/h4-5,8-9,23H,2-3,6-7,10-11,13H2,1H3/p+1/b17-14-
InChIKeyUGBINCXWLWYEMO-VKAVYKQESA-O
XLogP1.82
TPSA66.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
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'}

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Related Compounds

(Z)-4-[cyclohexyl(methyl)amino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678667
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678661
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
CID 5051221
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile
CID 4982560
4-bromo-4,4-difluoro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4702453
(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135830761
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate
CID 135550431
4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 2318490
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (CID 135678668) is (Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is Cn1c(/C(C#N)=C(\O)C[NH+]2CCCCCC2)nc2ccccc21.
What is the InChIKey of (Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The InChIKey is UGBINCXWLWYEMO-VKAVYKQESA-O. The full InChI is InChI=1S/C18H22N4O/c1-21-16-9-5-4-8-15(16)20-18(21)14(12-19)17(23)13-22-10-6-2-3-7-11-22/h4-5,8-9,23H,2-3,6-7,10-11,13H2,1H3/p+1/b17-14-.
What are the key properties of (Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile has a molecular weight of 311.41 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 135678668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).