1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride

C23H23ClN2O — CID 11234322

IUPAC1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride
SMILESCOCC[n+]1cn(C(c2ccccc2)c2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C23H23N2O.ClH/c1-26-17-16-24-18-25(22-15-9-8-14-21(22)24)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20;/h2-15,18,23H,16-17H2,1H3;1H/q+1;/p-1
InChIKeyVLXSZBQJSGRYEE-UHFFFAOYSA-M
MW378.90 g/mol
LogP1.22
Rot. Bonds6

About 1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride

1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride (PubChem CID 11234322) has the molecular formula C23H23ClN2O and a molecular weight of 378.90 g/mol. Its IUPAC name is 1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride.

Molecular Properties

Compound Name1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride
PubChem CID11234322
Molecular FormulaC23H23ClN2O
Molecular Weight378.90 g/mol
Exact Mass378.15
IUPAC Name1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride
SMILESCOCC[n+]1cn(C(c2ccccc2)c2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C23H23N2O.ClH/c1-26-17-16-24-18-25(22-15-9-8-14-21(22)24)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20;/h2-15,18,23H,16-17H2,1H3;1H/q+1;/p-1
InChIKeyVLXSZBQJSGRYEE-UHFFFAOYSA-M
XLogP1.22
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-3-butylbenzimidazol-3-ium bromide
CID 166001673
1-(2-methoxyethyl)-5-methyl-3-propan-2-ylbenzimidazol-1-ium iodide
CID 10606646
1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
CID 153467496
1,3-bis(1-phenylethyl)benzimidazol-3-ium
CID 72803194
(1,6-dimethoxy-4-phenylhexan-3-yl)benzene
CID 12709498
2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate
CID 175675624
1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
CID 146109935
[[(R)-2-methoxyethylsulfinyl]-phenylmethyl]benzene
CID 129383250
carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium
CID 165013849
N,N,N',N'-tetrakis(2-methoxyethyl)-1,2-diphenylethane-1,2-diamine
CID 613655
[(1R)-1-bromo-3-methoxypropyl]benzene
CID 129389905
1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione
CID 149134584

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride?
The IUPAC name of 1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride (CID 11234322) is 1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride.
What is the SMILES notation for 1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride?
The canonical SMILES for 1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride is COCC[n+]1cn(C(c2ccccc2)c2ccccc2)c2ccccc21.[Cl-].
What is the InChIKey of 1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride?
The InChIKey is VLXSZBQJSGRYEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2O.ClH/c1-26-17-16-24-18-25(22-15-9-8-14-21(22)24)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20;/h2-15,18,23H,16-17H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride?
1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride has a molecular weight of 378.90 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride is sourced from PubChem (CID 11234322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).