(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile

C17H21N4O+ — CID 135830761

IUPAC(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)C[NH+]1CCCCCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H20N4O/c18-11-13(16(22)12-21-9-5-1-2-6-10-21)17-19-14-7-3-4-8-15(14)20-17/h3-4,7-8,22H,1-2,5-6,9-10,12H2,(H,19,20)/p+1/b16-13-
InChIKeyAGFFULFLQOZMHY-SSZFMOIBSA-O
MW297.38 g/mol
LogP1.81
Rot. Bonds3

About (Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile

(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile (PubChem CID 135830761) has the molecular formula C17H21N4O+ and a molecular weight of 297.38 g/mol. Its IUPAC name is (Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
PubChem CID135830761
Molecular FormulaC17H21N4O+
Molecular Weight297.38 g/mol
Exact Mass297.17
IUPAC Name(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)C[NH+]1CCCCCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H20N4O/c18-11-13(16(22)12-21-9-5-1-2-6-10-21)17-19-14-7-3-4-8-15(14)20-17/h3-4,7-8,22H,1-2,5-6,9-10,12H2,(H,19,20)/p+1/b16-13-
InChIKeyAGFFULFLQOZMHY-SSZFMOIBSA-O
XLogP1.81
TPSA77.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)-4-piperidin-1-ium-1-ylbut-2-enenitrile
CID 135538977
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]but-2-enenitrile
CID 135761755
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 135562919
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678668
(Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
CID 135761695
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
CID 135761693
(Z)-2-(1H-benzimidazol-2-yl)-4-(benzylideneamino)oxy-3-hydroxybut-2-enenitrile
CID 135717121
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
(Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile
CID 135402700
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 135838294
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 5154188

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile (CID 135830761) is (Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile is N#C/C(=C(/O)C[NH+]1CCCCCC1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile?
The InChIKey is AGFFULFLQOZMHY-SSZFMOIBSA-O. The full InChI is InChI=1S/C17H20N4O/c18-11-13(16(22)12-21-9-5-1-2-6-10-21)17-19-14-7-3-4-8-15(14)20-17/h3-4,7-8,22H,1-2,5-6,9-10,12H2,(H,19,20)/p+1/b16-13-.
What are the key properties of (Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile?
(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile has a molecular weight of 297.38 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135830761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).