1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium

C54H52F3N6+3 — CID 161126193

IUPAC1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium
SMILESCc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C)c(-c2[nH]c3ccccc3[n+]2C)c1.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C22H21N2.C16H13F3N2.C16H16N2/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-11-8-9-12(2)13(10-11)16-17-14-6-4-5-7-15(14)18(16)3/h3-15H,16H2,1-2H3;3-9H,1-2H3;4-10H,1-3H3/q+1;;/p+2
InChIKeyPJQLLGJKWYULQI-UHFFFAOYSA-P
MW842.05 g/mol
LogP11.75
Rot. Bonds5

About 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium

1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium (PubChem CID 161126193) has the molecular formula C54H52F3N6+3 and a molecular weight of 842.05 g/mol. Its IUPAC name is 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium
PubChem CID161126193
Molecular FormulaC54H52F3N6+3
Molecular Weight842.05 g/mol
Exact Mass841.42
IUPAC Name1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium
SMILESCc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C)c(-c2[nH]c3ccccc3[n+]2C)c1.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C22H21N2.C16H13F3N2.C16H16N2/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-11-8-9-12(2)13(10-11)16-17-14-6-4-5-7-15(14)18(16)3/h3-15H,16H2,1-2H3;3-9H,1-2H3;4-10H,1-3H3/q+1;;/p+2
InChIKeyPJQLLGJKWYULQI-UHFFFAOYSA-P
XLogP11.75
TPSA48.15 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.05
LogP ≤ 511.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium?
The IUPAC name of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium (CID 161126193) is 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium.
What is the SMILES notation for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium?
The canonical SMILES for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium is Cc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C)c(-c2[nH]c3ccccc3[n+]2C)c1.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium?
The InChIKey is PJQLLGJKWYULQI-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H21N2.C16H13F3N2.C16H16N2/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-11-8-9-12(2)13(10-11)16-17-14-6-4-5-7-15(14)18(16)3/h3-15H,16H2,1-2H3;3-9H,1-2H3;4-10H,1-3H3/q+1;;/p+2.
What are the key properties of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium?
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium has a molecular weight of 842.05 g/mol, XLogP of 11.75, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium is sourced from PubChem (CID 161126193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).