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

C40H38N3S+ — CID 161479342

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

7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole (PubChem CID 161479342) has the molecular formula C40H38N3S+ and a molecular weight of 592.83 g/mol. Its IUPAC name is 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole
• PubChem CID: 161479342
• Molecular Formula: C40H38N3S+
• Molecular Weight: 592.83 g/mol
• Exact Mass: 592.28
• IUPAC Name: 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-c1nc2ccc(C)c(-c3n(-c4ccc(C(C)(C)C)cc4)c4ccccc4[n+]3C)c2s1
• InChI: InChI=1S/C40H38N3S/c1-25-17-22-32-37(44-38(41-32)35-26(2)23-29(24-27(35)3)28-13-9-8-10-14-28)36(25)39-42(7)33-15-11-12-16-34(33)43(39)31-20-18-30(19-21-31)40(4,5)6/h8-24H,1-7H3/q+1
• InChIKey: JIJXVMDCOSXCLD-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.83
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole?

The IUPAC name of 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole (CID 161479342) is 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole.

What is the SMILES notation for 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole?

The canonical SMILES for 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole is Cc1cc(-c2ccccc2)cc(C)c1-c1nc2ccc(C)c(-c3n(-c4ccc(C(C)(C)C)cc4)c4ccccc4[n+]3C)c2s1.

What is the InChIKey of 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole?

The InChIKey is JIJXVMDCOSXCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N3S/c1-25-17-22-32-37(44-38(41-32)35-26(2)23-29(24-27(35)3)28-13-9-8-10-14-28)36(25)39-42(7)33-15-11-12-16-34(33)43(39)31-20-18-30(19-21-31)40(4,5)6/h8-24H,1-7H3/q+1.

What are the key properties of 7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole?

7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole has a molecular weight of 592.83 g/mol, XLogP of 10.29, 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]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 161479342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).