(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide

C22H18IN3O2 — CID 135731821

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide
SMILESC[n+]1ccc(C(=O)/C(=C(\O)c2ccccc2)c2nc3ccccc3[nH]2)cc1.[I-]
InChIInChI=1S/C22H17N3O2.HI/c1-25-13-11-16(12-14-25)21(27)19(20(26)15-7-3-2-4-8-15)22-23-17-9-5-6-10-18(17)24-22;/h2-14,27H,1H3;1H
InChIKeySEQTUOFMYOSYRE-UHFFFAOYSA-N
MW483.31 g/mol
LogP0.70
Rot. Bonds4

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide (PubChem CID 135731821) has the molecular formula C22H18IN3O2 and a molecular weight of 483.31 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide
PubChem CID135731821
Molecular FormulaC22H18IN3O2
Molecular Weight483.31 g/mol
Exact Mass483.04
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide
SMILESC[n+]1ccc(C(=O)/C(=C(\O)c2ccccc2)c2nc3ccccc3[nH]2)cc1.[I-]
InChIInChI=1S/C22H17N3O2.HI/c1-25-13-11-16(12-14-25)21(27)19(20(26)15-7-3-2-4-8-15)22-23-17-9-5-6-10-18(17)24-22;/h2-14,27H,1H3;1H
InChIKeySEQTUOFMYOSYRE-UHFFFAOYSA-N
XLogP0.70
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 152751441
1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one
CID 152746057
(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
CID 135962001
2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
CID 152777411
3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid
CID 152763372
[4-(1H-benzimidazole-2-carbonyl)phenyl]-(1H-benzimidazol-2-yl)methanone
CID 70019507
2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride
CID 157182034
methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate
CID 4177278
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide
CID 11036941
(Z)-2-(1H-benzimidazol-2-yl)-1-(3-fluorophenyl)-3-hydroxy-3-[3-(2-methoxy-1,3-dioxolan-4-yl)phenyl]prop-2-en-1-one
CID 135461284
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 92911953

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide (CID 135731821) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide is C[n+]1ccc(C(=O)/C(=C(\O)c2ccccc2)c2nc3ccccc3[nH]2)cc1.[I-].
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide?
The InChIKey is SEQTUOFMYOSYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2.HI/c1-25-13-11-16(12-14-25)21(27)19(20(26)15-7-3-2-4-8-15)22-23-17-9-5-6-10-18(17)24-22;/h2-14,27H,1H3;1H.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide has a molecular weight of 483.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide is sourced from PubChem (CID 135731821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).