7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole

C30H34N3S+ — CID 161479337

IUPAC7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole
SMILESCc1ccc2nc(CC(C)C)sc2c1-c1n(-c2ccc(C(C)(C)C)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C30H34N3S/c1-19(2)18-26-31-23-17-12-20(3)27(28(23)34-26)29-32(7)24-10-8-9-11-25(24)33(29)22-15-13-21(14-16-22)30(4,5)6/h8-17,19H,18H2,1-7H3/q+1
InChIKeyAPBKMXSNEFTXFM-UHFFFAOYSA-N
MW468.69 g/mol
LogP7.54
Rot. Bonds4

About 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole

7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole (PubChem CID 161479337) has the molecular formula C30H34N3S+ and a molecular weight of 468.69 g/mol. Its IUPAC name is 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole
PubChem CID161479337
Molecular FormulaC30H34N3S+
Molecular Weight468.69 g/mol
Exact Mass468.25
IUPAC Name7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole
SMILESCc1ccc2nc(CC(C)C)sc2c1-c1n(-c2ccc(C(C)(C)C)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C30H34N3S/c1-19(2)18-26-31-23-17-12-20(3)27(28(23)34-26)29-32(7)24-10-8-9-11-25(24)33(29)22-15-13-21(14-16-22)30(4,5)6/h8-17,19H,18H2,1-7H3/q+1
InChIKeyAPBKMXSNEFTXFM-UHFFFAOYSA-N
XLogP7.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole
CID 161494612
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole
CID 161479342
2-tert-butyl-7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzothiazole;2-cyclohexyl-7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzothiazole;2-cyclopentyl-7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzothiazole;7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzothiazole;7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole;7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole;7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-phenyl-1,3-benzothiazole
CID 161494609
6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
CID 157285324
6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole
CID 159581509
6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 157371212
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
CID 158935614
2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole
CID 157371218
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 158554098
4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
CID 161259732
2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium
CID 157063859
2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
CID 158935612

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole?
The IUPAC name of 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole (CID 161479337) is 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole.
What is the SMILES notation for 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole?
The canonical SMILES for 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole is Cc1ccc2nc(CC(C)C)sc2c1-c1n(-c2ccc(C(C)(C)C)cc2)c2ccccc2[n+]1C.
What is the InChIKey of 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole?
The InChIKey is APBKMXSNEFTXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N3S/c1-19(2)18-26-31-23-17-12-20(3)27(28(23)34-26)29-32(7)24-10-8-9-11-25(24)33(29)22-15-13-21(14-16-22)30(4,5)6/h8-17,19H,18H2,1-7H3/q+1.
What are the key properties of 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole?
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole has a molecular weight of 468.69 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole is sourced from PubChem (CID 161479337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).