2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium

C22H29N2+ — CID 157063859

IUPAC2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium
SMILESCc1ccc(C(C)(C)C)cc1-c1n(C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C22H29N2/c1-15(2)24-20-11-9-8-10-19(20)23(7)21(24)18-14-17(22(4,5)6)13-12-16(18)3/h8-15H,1-7H3/q+1
InChIKeyALXBMBJFKXSRAB-UHFFFAOYSA-N
MW321.49 g/mol
LogP5.32
Rot. Bonds2

About 2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium

2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium (PubChem CID 157063859) has the molecular formula C22H29N2+ and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium
PubChem CID157063859
Molecular FormulaC22H29N2+
Molecular Weight321.49 g/mol
Exact Mass321.23
IUPAC Name2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium
SMILESCc1ccc(C(C)(C)C)cc1-c1n(C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C22H29N2/c1-15(2)24-20-11-9-8-10-19(20)23(7)21(24)18-14-17(22(4,5)6)13-12-16(18)3/h8-15H,1-7H3/q+1
InChIKeyALXBMBJFKXSRAB-UHFFFAOYSA-N
XLogP5.32
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.49
LogP ≤ 55.32
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

2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;2-(2,4-dimethylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;2-(2,5-dimethylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 160805817
2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium
CID 158993057
2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium
CID 158993056
1-methyl-2-(2-methyl-7-propan-2-yldibenzothiophen-1-yl)-3-propan-2-ylbenzimidazol-1-ium
CID 167365016
1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
CID 158788712
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile
CID 176787802
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777
2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167338989
5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365769
1-methyl-2-(2-methylphenyl)-3-(4-phenylphenyl)-5-propan-2-ylbenzimidazol-1-ium
CID 158027465

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium?
The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium (CID 157063859) is 2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium.
What is the SMILES notation for 2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium?
The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium is Cc1ccc(C(C)(C)C)cc1-c1n(C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium?
The InChIKey is ALXBMBJFKXSRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N2/c1-15(2)24-20-11-9-8-10-19(20)23(7)21(24)18-14-17(22(4,5)6)13-12-16(18)3/h8-15H,1-7H3/q+1.
What are the key properties of 2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium?
2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium has a molecular weight of 321.49 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium is sourced from PubChem (CID 157063859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).