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

C166H170N21S7+7 — CID 161494609

About 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

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 (PubChem CID 161494609) has the molecular formula C166H170N21S7+7 and a molecular weight of 2683.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161494609
• Molecular Formula: C166H170N21S7+7
• Molecular Weight: 2683.80 g/mol
• Exact Mass: 2681.20
• IUPAC Name: 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
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-c1nc2ccc(C)c(-c3n(C)c4ccccc4[n+]3C)c2s1.Cc1ccc2nc(-c3ccccc3)sc2c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2nc(C(C)(C)C)sc2c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2nc(C3CCCC3)sc2c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2nc(C3CCCCC3)sc2c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2nc(CC(C)C)sc2c1-c1n(C)c2ccccc2[n+]1C.Cc1cccc(C)c1-c1nc2ccc(C)c(-c3n(C)c4ccccc4[n+]3C)c2s1
• InChI: InChI=1S/C31H28N3S.C25H24N3S.C23H26N3S.C23H20N3S.C22H24N3S.2C21H24N3S/c1-19-15-16-24-29(28(19)31-33(4)25-13-9-10-14-26(25)34(31)5)35-30(32-24)27-20(2)17-23(18-21(27)3)22-11-7-6-8-12-22;1-15-9-8-10-16(2)21(15)24-26-18-14-13-17(3)22(23(18)29-24)25-27(4)19-11-6-7-12-20(19)28(25)5;2*1-15-13-14-17-21(27-22(24-17)16-9-5-4-6-10-16)20(15)23-25(2)18-11-7-8-12-19(18)26(23)3;1-14-12-13-16-20(26-21(23-16)15-8-4-5-9-15)19(14)22-24(2)17-10-6-7-11-18(17)25(22)3;1-13-11-12-14-18(25-20(22-14)21(2,3)4)17(13)19-23(5)15-9-7-8-10-16(15)24(19)6;1-13(2)12-18-22-15-11-10-14(3)19(20(15)25-18)21-23(4)16-8-6-7-9-17(16)24(21)5/h6-18H,1-5H3;6-14H,1-5H3;7-8,11-14,16H,4-6,9-10H2,1-3H3;4-14H,1-3H3;6-7,10-13,15H,4-5,8-9H2,1-3H3;7-12H,1-6H3;6-11,13H,12H2,1-5H3/q7*+1
• InChIKey: PQIPOVFWNIBMMZ-UHFFFAOYSA-N
• XLogP: 39.22
• TPSA: 151.90 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2683.80
LogP ≤ 5	39.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(-c2ccccc2)cc(C)c1-c1nc2ccc(C)c(-c3n(C)c4ccccc4[n+]3C)c2s1.Cc1ccc2nc(-c3ccccc3)sc2c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2nc(C(C)(C)C)sc2c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2nc(C3CCCC3)sc2c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2nc(C3CCCCC3)sc2c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2nc(CC(C)C)sc2c1-c1n(C)c2ccccc2[n+]1C.Cc1cccc(C)c1-c1nc2ccc(C)c(-c3n(C)c4ccccc4[n+]3C)c2s1.

What is the InChIKey of 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?

The InChIKey is PQIPOVFWNIBMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N3S.C25H24N3S.C23H26N3S.C23H20N3S.C22H24N3S.2C21H24N3S/c1-19-15-16-24-29(28(19)31-33(4)25-13-9-10-14-26(25)34(31)5)35-30(32-24)27-20(2)17-23(18-21(27)3)22-11-7-6-8-12-22;1-15-9-8-10-16(2)21(15)24-26-18-14-13-17(3)22(23(18)29-24)25-27(4)19-11-6-7-12-20(19)28(25)5;2*1-15-13-14-17-21(27-22(24-17)16-9-5-4-6-10-16)20(15)23-25(2)18-11-7-8-12-19(18)26(23)3;1-14-12-13-16-20(26-21(23-16)15-8-4-5-9-15)19(14)22-24(2)17-10-6-7-11-18(17)25(22)3;1-13-11-12-14-18(25-20(22-14)21(2,3)4)17(13)19-23(5)15-9-7-8-10-16(15)24(19)6;1-13(2)12-18-22-15-11-10-14(3)19(20(15)25-18)21-23(4)16-8-6-7-9-17(16)24(21)5/h6-18H,1-5H3;6-14H,1-5H3;7-8,11-14,16H,4-6,9-10H2,1-3H3;4-14H,1-3H3;6-7,10-13,15H,4-5,8-9H2,1-3H3;7-12H,1-6H3;6-11,13H,12H2,1-5H3/q7*+1.

What are the key properties of 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?

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 has a molecular weight of 2683.80 g/mol, XLogP of 39.22, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161494609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).