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

C25H27N2+ — CID 134243459

IUPAC1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium
SMILESCc1ccc(Cn2c(-c3c(C)cc(C)cc3C)[n+](C)c3ccccc32)cc1
InChIInChI=1S/C25H27N2/c1-17-10-12-21(13-11-17)16-27-23-9-7-6-8-22(23)26(5)25(27)24-19(3)14-18(2)15-20(24)4/h6-15H,16H2,1-5H3/q+1
InChIKeySPIMUDSSEWRNFX-UHFFFAOYSA-N
MW355.51 g/mol
LogP5.41
Rot. Bonds3

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

1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium (PubChem CID 134243459) has the molecular formula C25H27N2+ and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium
PubChem CID134243459
Molecular FormulaC25H27N2+
Molecular Weight355.51 g/mol
Exact Mass355.22
IUPAC Name1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium
SMILESCc1ccc(Cn2c(-c3c(C)cc(C)cc3C)[n+](C)c3ccccc32)cc1
InChIInChI=1S/C25H27N2/c1-17-10-12-21(13-11-17)16-27-23-9-7-6-8-22(23)26(5)25(27)24-19(3)14-18(2)15-20(24)4/h6-15H,16H2,1-5H3/q+1
InChIKeySPIMUDSSEWRNFX-UHFFFAOYSA-N
XLogP5.41
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.51
LogP ≤ 55.41
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

CID 10816440
CID 10816440
ethane;bis(1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium);1-methyl-2-(2,4,6-trimethylphenyl)benzimidazole;N,2,4,6-tetramethyl-N-[2-[(4-methylphenyl)methylamino]phenyl]benzamide;2,4,6-trimethyl-N-[2-(methylamino)phenyl]-N-[(4-methylphenyl)methyl]benzamide;hydroxide
CID 162122143
1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
CID 18590552
1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate
CID 90928563
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44655384
5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium
CID 58823225
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
2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
CID 172871598
1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
CID 158788712
carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
CID 163944385
1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide
CID 166643193

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium?
The IUPAC name of 1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium (CID 134243459) is 1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium?
The canonical SMILES for 1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium is Cc1ccc(Cn2c(-c3c(C)cc(C)cc3C)[n+](C)c3ccccc32)cc1.
What is the InChIKey of 1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium?
The InChIKey is SPIMUDSSEWRNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2/c1-17-10-12-21(13-11-17)16-27-23-9-7-6-8-22(23)26(5)25(27)24-19(3)14-18(2)15-20(24)4/h6-15H,16H2,1-5H3/q+1.
What are the key properties of 1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium?
1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium has a molecular weight of 355.51 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 134243459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).