1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride

C19H23ClN2O — CID 66554090

IUPAC1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
SMILESCCCCn1c[n+](Cc2cccc(OC)c2)c2ccccc21.[Cl-]
InChIInChI=1S/C19H23N2O.ClH/c1-3-4-12-20-15-21(19-11-6-5-10-18(19)20)14-16-8-7-9-17(13-16)22-2;/h5-11,13,15H,3-4,12,14H2,1-2H3;1H/q+1;/p-1
InChIKeyHWXXWGRYHZUDQN-UHFFFAOYSA-M
MW330.86 g/mol
LogP0.79
Rot. Bonds6

About 1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride

1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride (PubChem CID 66554090) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is 1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride.

Molecular Properties

Compound Name1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
PubChem CID66554090
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
SMILESCCCCn1c[n+](Cc2cccc(OC)c2)c2ccccc21.[Cl-]
InChIInChI=1S/C19H23N2O.ClH/c1-3-4-12-20-15-21(19-11-6-5-10-18(19)20)14-16-8-7-9-17(13-16)22-2;/h5-11,13,15H,3-4,12,14H2,1-2H3;1H/q+1;/p-1
InChIKeyHWXXWGRYHZUDQN-UHFFFAOYSA-M
XLogP0.79
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 50.79
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-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
CID 102494246
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-methoxy-3-nonadecylbenzene
CID 154507578
1-benzyl-3-[(3-methoxyphenyl)methyl]-4,5-diphenylimidazol-3-ium hexafluorophosphate
CID 166628666
1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol iodide
CID 126477795
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride
CID 10545631
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
CID 102220583
1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium
CID 153473060
1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride
CID 15047337
1-methoxy-3-propylbenzene
CID 14270128

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride?
The IUPAC name of 1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride (CID 66554090) is 1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride.
What is the SMILES notation for 1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride?
The canonical SMILES for 1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride is CCCCn1c[n+](Cc2cccc(OC)c2)c2ccccc21.[Cl-].
What is the InChIKey of 1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride?
The InChIKey is HWXXWGRYHZUDQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2O.ClH/c1-3-4-12-20-15-21(19-11-6-5-10-18(19)20)14-16-8-7-9-17(13-16)22-2;/h5-11,13,15H,3-4,12,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride?
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride has a molecular weight of 330.86 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride is sourced from PubChem (CID 66554090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).