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

C23H23ClN2O3 — CID 139240231

IUPAC1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride
SMILESCOc1cc(C[n+]2cn(-c3ccccc3)c3ccccc32)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C23H23N2O3.ClH/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;1H/q+1;/p-1
InChIKeyWDCPFZQOPJLJDO-UHFFFAOYSA-M
MW410.90 g/mol
LogP1.00
Rot. Bonds6

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

1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride (PubChem CID 139240231) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride.

Molecular Properties

Compound Name1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride
PubChem CID139240231
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride
SMILESCOc1cc(C[n+]2cn(-c3ccccc3)c3ccccc32)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C23H23N2O3.ClH/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;1H/q+1;/p-1
InChIKeyWDCPFZQOPJLJDO-UHFFFAOYSA-M
XLogP1.00
TPSA36.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 51.00
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
CID 139240232
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-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid
CID 18467708
1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide
CID 164972447
(5S)-5-benzyl-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidine-2,4-dione
CID 10623254
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
2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline
CID 82183738

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride?
The IUPAC name of 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride (CID 139240231) is 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride.
What is the SMILES notation for 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride?
The canonical SMILES for 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride is COc1cc(C[n+]2cn(-c3ccccc3)c3ccccc32)cc(OC)c1OC.[Cl-].
What is the InChIKey of 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride?
The InChIKey is WDCPFZQOPJLJDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2O3.ClH/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;1H/q+1;/p-1.
What are the key properties of 1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride?
1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride has a molecular weight of 410.90 g/mol, XLogP of 1.00, 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 chloride is sourced from PubChem (CID 139240231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).