1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride

C23H23ClN2 — CID 139240229

IUPAC1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride
SMILESCc1cc(C)c(C[n+]2cn(-c3ccccc3)c3ccccc32)c(C)c1.[Cl-]
InChIInChI=1S/C23H23N2.ClH/c1-17-13-18(2)21(19(3)14-17)15-24-16-25(20-9-5-4-6-10-20)23-12-8-7-11-22(23)24;/h4-14,16H,15H2,1-3H3;1H/q+1;/p-1
InChIKeyWXVJSBQLDXVGHR-UHFFFAOYSA-M
MW362.90 g/mol
LogP1.90
Rot. Bonds3

About 1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride

1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride (PubChem CID 139240229) has the molecular formula C23H23ClN2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride.

Molecular Properties

Compound Name1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride
PubChem CID139240229
Molecular FormulaC23H23ClN2
Molecular Weight362.90 g/mol
Exact Mass362.15
IUPAC Name1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride
SMILESCc1cc(C)c(C[n+]2cn(-c3ccccc3)c3ccccc32)c(C)c1.[Cl-]
InChIInChI=1S/C23H23N2.ClH/c1-17-13-18(2)21(19(3)14-17)15-24-16-25(20-9-5-4-6-10-20)23-12-8-7-11-22(23)24;/h4-14,16H,15H2,1-3H3;1H/q+1;/p-1
InChIKeyWXVJSBQLDXVGHR-UHFFFAOYSA-M
XLogP1.90
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-phenylbenzimidazol-1-ium bromide
CID 118323118
1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide
CID 122453509
1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 139240231
1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium
CID 139240232
2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide
CID 121364258
1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium
CID 102365274
4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine
CID 139240236
1-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylimidazo[4,5-b]pyridin-1-ium
CID 170690800
1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium
CID 164703672
4,6-dimethyl-1-phenylindole;ethane
CID 156724635
1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium
CID 101472301
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride?
The IUPAC name of 1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride (CID 139240229) is 1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride.
What is the SMILES notation for 1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride?
The canonical SMILES for 1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride is Cc1cc(C)c(C[n+]2cn(-c3ccccc3)c3ccccc32)c(C)c1.[Cl-].
What is the InChIKey of 1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride?
The InChIKey is WXVJSBQLDXVGHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2.ClH/c1-17-13-18(2)21(19(3)14-17)15-24-16-25(20-9-5-4-6-10-20)23-12-8-7-11-22(23)24;/h4-14,16H,15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride?
1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride has a molecular weight of 362.90 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride is sourced from PubChem (CID 139240229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).