1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide

C17H18IN3O — CID 11036941

IUPAC1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide
SMILESCCCC[n+]1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.[I-]
InChIInChI=1S/C17H17N3O.HI/c1-2-3-10-20-11-8-13(9-12-20)16(21)17-18-14-6-4-5-7-15(14)19-17;/h4-9,11-12H,2-3,10H2,1H3;1H
InChIKeyPMEXNZCBLHZYDI-UHFFFAOYSA-N
MW407.26 g/mol
LogP-0.11
Rot. Bonds5

About 1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide

1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide (PubChem CID 11036941) has the molecular formula C17H18IN3O and a molecular weight of 407.26 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide
PubChem CID11036941
Molecular FormulaC17H18IN3O
Molecular Weight407.26 g/mol
Exact Mass407.05
IUPAC Name1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide
SMILESCCCC[n+]1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.[I-]
InChIInChI=1S/C17H17N3O.HI/c1-2-3-10-20-11-8-13(9-12-20)16(21)17-18-14-6-4-5-7-15(14)19-17;/h4-9,11-12H,2-3,10H2,1H3;1H
InChIKeyPMEXNZCBLHZYDI-UHFFFAOYSA-N
XLogP-0.11
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(1H-benzimidazole-2-carbonyl)phenyl]-(1H-benzimidazol-2-yl)methanone
CID 70019507
3-(1H-benzimidazole-2-carbonyl)-1H-quinoxalin-2-one
CID 13425945
1H-benzimidazol-2-yl-(4-phenylmethoxyphenyl)methanone
CID 13162273
(6-hydroxy-1H-benzimidazol-2-yl)-phenylmethanone
CID 13162244
1H-benzimidazole-2-carbonyl(butylcarbamoyl)carbamic acid
CID 23218288
1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone
CID 91146087
(6-methyl-1H-benzimidazol-2-yl)-phenylmethanone
CID 57126569
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide
CID 135731821
1H-benzimidazole-2-carbothioic S-acid
CID 19781386
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
1H-benzimidazol-2-yl-(2-bromophenyl)methanone
CID 13260204
1H-benzimidazol-2-yl butyl carbonate
CID 174919281

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide?
The IUPAC name of 1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide (CID 11036941) is 1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide.
What is the SMILES notation for 1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide?
The canonical SMILES for 1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide is CCCC[n+]1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.[I-].
What is the InChIKey of 1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide?
The InChIKey is PMEXNZCBLHZYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O.HI/c1-2-3-10-20-11-8-13(9-12-20)16(21)17-18-14-6-4-5-7-15(14)19-17;/h4-9,11-12H,2-3,10H2,1H3;1H.
What are the key properties of 1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide?
1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide has a molecular weight of 407.26 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide is sourced from PubChem (CID 11036941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).