1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride

C19H23ClN2O — CID 10640212

IUPAC1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
SMILESCCCCOCn1c[n+](Cc2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C19H23N2O.ClH/c1-2-3-13-22-16-21-15-20(14-17-9-5-4-6-10-17)18-11-7-8-12-19(18)21;/h4-12,15H,2-3,13-14,16H2,1H3;1H/q+1;/p-1
InChIKeyIULQKYHXEWGBOO-UHFFFAOYSA-M
MW330.86 g/mol
LogP0.76
Rot. Bonds7

About 1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride

1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride (PubChem CID 10640212) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is 1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
PubChem CID10640212
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
SMILESCCCCOCn1c[n+](Cc2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C19H23N2O.ClH/c1-2-3-13-22-16-21-15-20(14-17-9-5-4-6-10-17)18-11-7-8-12-19(18)21;/h4-12,15H,2-3,13-14,16H2,1H3;1H/q+1;/p-1
InChIKeyIULQKYHXEWGBOO-UHFFFAOYSA-M
XLogP0.76
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464
1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride
CID 10432878
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium
CID 10763663
1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium
CID 118796414
1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
CID 91885874
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride
CID 10344414
1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
CID 146109937
1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
CID 102494246
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride?
The IUPAC name of 1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride (CID 10640212) is 1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride.
What is the SMILES notation for 1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride?
The canonical SMILES for 1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride is CCCCOCn1c[n+](Cc2ccccc2)c2ccccc21.[Cl-].
What is the InChIKey of 1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride?
The InChIKey is IULQKYHXEWGBOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2O.ClH/c1-2-3-13-22-16-21-15-20(14-17-9-5-4-6-10-17)18-11-7-8-12-19(18)21;/h4-12,15H,2-3,13-14,16H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride?
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride has a molecular weight of 330.86 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride is sourced from PubChem (CID 10640212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).