3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium

C26H29N2+ — CID 160726148

IUPAC3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium
SMILESCc1ccc(C)c(-c2n(C(C)(C)C)c3cc(-c4ccccc4)ccc3[n+]2C)c1
InChIInChI=1S/C26H29N2/c1-18-12-13-19(2)22(16-18)25-27(6)23-15-14-21(20-10-8-7-9-11-20)17-24(23)28(25)26(3,4)5/h7-17H,1-6H3/q+1
InChIKeyMLVPXXTXXLIGPI-UHFFFAOYSA-N
MW369.53 g/mol
LogP6.17
Rot. Bonds2

About 3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium

3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium (PubChem CID 160726148) has the molecular formula C26H29N2+ and a molecular weight of 369.53 g/mol. Its IUPAC name is 3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium.

Molecular Properties

Compound Name3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium
PubChem CID160726148
Molecular FormulaC26H29N2+
Molecular Weight369.53 g/mol
Exact Mass369.23
IUPAC Name3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium
SMILESCc1ccc(C)c(-c2n(C(C)(C)C)c3cc(-c4ccccc4)ccc3[n+]2C)c1
InChIInChI=1S/C26H29N2/c1-18-12-13-19(2)22(16-18)25-27(6)23-15-14-21(20-10-8-7-9-11-20)17-24(23)28(25)26(3,4)5/h7-17H,1-6H3/q+1
InChIKeyMLVPXXTXXLIGPI-UHFFFAOYSA-N
XLogP6.17
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 56.17
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-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium
CID 158993056
2-(2,5-dimethylphenyl)-1,3,5-trimethylbenzimidazol-1-ium
CID 158178011
2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium
CID 158993057
1-methyl-4-(4-methylphenyl)-2-phenylbenzene
CID 18683184
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
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium
CID 161260504
methane;1-methyl-4-(4-methylphenyl)-2-(2-phenylphenyl)benzene
CID 144583638
1-methyl-2-(2-methylphenyl)-3-(4-phenylphenyl)-5-propan-2-ylbenzimidazol-1-ium
CID 158027465
1-tert-butyl-5-methyl-2-phenylbenzimidazole
CID 151472435
1-bromo-4-(4-methylphenyl)-2-phenylbenzene
CID 70958469
1-methyl-2-(2-methylphenyl)-4-(3-phenylphenyl)benzene
CID 143578929

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium?
The IUPAC name of 3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium (CID 160726148) is 3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium.
What is the SMILES notation for 3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium?
The canonical SMILES for 3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium is Cc1ccc(C)c(-c2n(C(C)(C)C)c3cc(-c4ccccc4)ccc3[n+]2C)c1.
What is the InChIKey of 3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium?
The InChIKey is MLVPXXTXXLIGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2/c1-18-12-13-19(2)22(16-18)25-27(6)23-15-14-21(20-10-8-7-9-11-20)17-24(23)28(25)26(3,4)5/h7-17H,1-6H3/q+1.
What are the key properties of 3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium?
3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium has a molecular weight of 369.53 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium is sourced from PubChem (CID 160726148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).