2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole

C124H134N15S5+5 — CID 158026314

About 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole

2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole (PubChem CID 158026314) has the molecular formula C124H134N15S5+5 and a molecular weight of 1994.88 g/mol. Its IUPAC name is 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole
• PubChem CID: 158026314
• Molecular Formula: C124H134N15S5+5
• Molecular Weight: 1994.88 g/mol
• Exact Mass: 1992.95
• IUPAC Name: 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-c1nc2c(-c3n(C)c4ccccc4[n+]3C)c(C)ccc2s1.Cc1ccc2sc(C(C)(C)C)nc2c1-c1n(C(C)(C)C)c2ccccc2[n+]1C.Cc1ccc2sc(C(C)C)nc2c1-c1n(C(C)(C)C)c2ccccc2[n+]1C.Cc1cccc(C)c1-c1nc2c(-c3n(C)c4ccccc4[n+]3C)c(C)ccc2s1.Cc1nc2c(-c3n(C(C)(C)C)c4ccccc4[n+]3C)c(C)ccc2s1
• InChI: InChI=1S/C31H28N3S.C25H24N3S.C24H30N3S.C23H28N3S.C21H24N3S/c1-19-15-16-26-29(28(19)31-33(4)24-13-9-10-14-25(24)34(31)5)32-30(35-26)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)24-26-23-20(29-24)14-13-17(3)22(23)25-27(4)18-11-6-7-12-19(18)28(25)5;1-15-13-14-18-20(25-22(28-18)23(2,3)4)19(15)21-26(8)16-11-9-10-12-17(16)27(21)24(5,6)7;1-14(2)21-24-20-18(27-21)13-12-15(3)19(20)22-25(7)16-10-8-9-11-17(16)26(22)23(4,5)6;1-13-11-12-17-19(22-14(2)25-17)18(13)20-23(6)15-9-7-8-10-16(15)24(20)21(3,4)5/h6-18H,1-5H3;6-14H,1-5H3;9-14H,1-8H3;8-14H,1-7H3;7-12H,1-6H3/q5*+1
• InChIKey: OMXGMIIJDQXILQ-UHFFFAOYSA-N
• XLogP: 30.56
• TPSA: 108.50 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1994.88
LogP ≤ 5	30.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole?

The IUPAC name of 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole (CID 158026314) is 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole.

What is the SMILES notation for 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole?

The canonical SMILES for 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole is Cc1cc(-c2ccccc2)cc(C)c1-c1nc2c(-c3n(C)c4ccccc4[n+]3C)c(C)ccc2s1.Cc1ccc2sc(C(C)(C)C)nc2c1-c1n(C(C)(C)C)c2ccccc2[n+]1C.Cc1ccc2sc(C(C)C)nc2c1-c1n(C(C)(C)C)c2ccccc2[n+]1C.Cc1cccc(C)c1-c1nc2c(-c3n(C)c4ccccc4[n+]3C)c(C)ccc2s1.Cc1nc2c(-c3n(C(C)(C)C)c4ccccc4[n+]3C)c(C)ccc2s1.

What is the InChIKey of 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole?

The InChIKey is OMXGMIIJDQXILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N3S.C25H24N3S.C24H30N3S.C23H28N3S.C21H24N3S/c1-19-15-16-26-29(28(19)31-33(4)24-13-9-10-14-25(24)34(31)5)32-30(35-26)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)24-26-23-20(29-24)14-13-17(3)22(23)25-27(4)18-11-6-7-12-19(18)28(25)5;1-15-13-14-18-20(25-22(28-18)23(2,3)4)19(15)21-26(8)16-11-9-10-12-17(16)27(21)24(5,6)7;1-14(2)21-24-20-18(27-21)13-12-15(3)19(20)22-25(7)16-10-8-9-11-17(16)26(22)23(4,5)6;1-13-11-12-17-19(22-14(2)25-17)18(13)20-23(6)15-9-7-8-10-16(15)24(20)21(3,4)5/h6-18H,1-5H3;6-14H,1-5H3;9-14H,1-8H3;8-14H,1-7H3;7-12H,1-6H3/q5*+1.

What are the key properties of 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole?

2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole has a molecular weight of 1994.88 g/mol, XLogP of 30.56, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2,5-dimethyl-1,3-benzothiazole;4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-2-propan-2-yl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-5-methyl-1,3-benzothiazole;4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 158026314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).