1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium

C23H23N2O3+ — CID 139240232

IUPAC1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium
SMILESCOc1cc(C[n+]2cn(-c3ccccc3)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C23H23N2O3/c1-26-21-13-17(14-22(27-2)23(21)28-3)15-24-16-25(18-9-5-4-6-10-18)20-12-8-7-11-19(20)24/h4-14,16H,15H2,1-3H3/q+1
InChIKeyNCSOJBOUOJITEM-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.99
Rot. Bonds6

About 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium

1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium (PubChem CID 139240232) has the molecular formula C23H23N2O3+ and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium.

Molecular Properties

Compound Name1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium
PubChem CID139240232
Molecular FormulaC23H23N2O3+
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium
SMILESCOc1cc(C[n+]2cn(-c3ccccc3)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C23H23N2O3/c1-26-21-13-17(14-22(27-2)23(21)28-3)15-24-16-25(18-9-5-4-6-10-18)20-12-8-7-11-19(20)24/h4-14,16H,15H2,1-3H3/q+1
InChIKeyNCSOJBOUOJITEM-UHFFFAOYSA-N
XLogP3.99
TPSA36.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 139240231
1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide
CID 122453509
1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 138757245
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium chloride
CID 10552678
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;hydrochloride
CID 126958760
1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium
CID 118796414
1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide
CID 164972447
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235
3-[(1R,2R)-2-methylcyclopropyl]-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine
CID 97253886
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide
CID 121364258
triphenyl-[(3,4,5-trimethoxyphenyl)methoxy]silane
CID 71329016

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium?
The IUPAC name of 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium (CID 139240232) is 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium.
What is the SMILES notation for 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium?
The canonical SMILES for 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium is COc1cc(C[n+]2cn(-c3ccccc3)c3ccccc32)cc(OC)c1OC.
What is the InChIKey of 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium?
The InChIKey is NCSOJBOUOJITEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2O3/c1-26-21-13-17(14-22(27-2)23(21)28-3)15-24-16-25(18-9-5-4-6-10-18)20-12-8-7-11-19(20)24/h4-14,16H,15H2,1-3H3/q+1.
What are the key properties of 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium?
1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium has a molecular weight of 375.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium is sourced from PubChem (CID 139240232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).