6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium

C112H119N10S5+5 — CID 161223105

About 6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium

6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium (PubChem CID 161223105) has the molecular formula C112H119N10S5+5 and a molecular weight of 1765.59 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium.

Molecular Properties

• Compound Name: 6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
• PubChem CID: 161223105
• Molecular Formula: C112H119N10S5+5
• Molecular Weight: 1765.59 g/mol
• Exact Mass: 1763.82
• IUPAC Name: 6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
• SMILES: Cc1ccc(CC(C)C)cc1-c1c2sc3ccccc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3c(CC(C)(C)C)cccc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3cc(CC(C)(C)C)ccc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3ccc(CC(C)C)cc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3cccc(CC(C)C)c3c2nc[n+]1C
• InChI: InChI=1S/2C23H25N2S.3C22H23N2S/c1-15-9-6-7-11-17(15)20-22-19(24-14-25(20)5)18-12-8-10-16(21(18)26-22)13-23(2,3)4;1-15-8-6-7-9-17(15)21-22-20(24-14-25(21)5)18-11-10-16(12-19(18)26-22)13-23(2,3)4;1-14(2)12-16-9-7-11-18-19(16)20-22(25-18)21(24(4)13-23-20)17-10-6-5-8-15(17)3;1-14(2)11-16-10-9-15(3)18(12-16)21-22-20(23-13-24(21)4)17-7-5-6-8-19(17)25-22;1-14(2)11-16-9-10-19-18(12-16)20-22(25-19)21(24(4)13-23-20)17-8-6-5-7-15(17)3/h2*6-12,14H,13H2,1-5H3;5-11,13-14H,12H2,1-4H3;2*5-10,12-14H,11H2,1-4H3/q5*+1
• InChIKey: YBTCAQTWFFKBDS-UHFFFAOYSA-N
• XLogP: 28.02
• TPSA: 83.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1765.59
LogP ≤ 5	28.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

The IUPAC name of 6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium (CID 161223105) is 6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium.

What is the SMILES notation for 6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

The canonical SMILES for 6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium is Cc1ccc(CC(C)C)cc1-c1c2sc3ccccc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3c(CC(C)(C)C)cccc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3cc(CC(C)(C)C)ccc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3ccc(CC(C)C)cc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3cccc(CC(C)C)c3c2nc[n+]1C.

What is the InChIKey of 6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

The InChIKey is YBTCAQTWFFKBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N2S.3C22H23N2S/c1-15-9-6-7-11-17(15)20-22-19(24-14-25(20)5)18-12-8-10-16(21(18)26-22)13-23(2,3)4;1-15-8-6-7-9-17(15)21-22-20(24-14-25(21)5)18-11-10-16(12-19(18)26-22)13-23(2,3)4;1-14(2)12-16-9-7-11-18-19(16)20-22(25-18)21(24(4)13-23-20)17-10-6-5-8-15(17)3;1-14(2)11-16-10-9-15(3)18(12-16)21-22-20(23-13-24(21)4)17-7-5-6-8-19(17)25-22;1-14(2)11-16-9-10-19-18(12-16)20-22(25-19)21(24(4)13-23-20)17-8-6-5-7-15(17)3/h2*6-12,14H,13H2,1-5H3;5-11,13-14H,12H2,1-4H3;2*5-10,12-14H,11H2,1-4H3/q5*+1.

What are the key properties of 6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium has a molecular weight of 1765.59 g/mol, XLogP of 28.02, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 161223105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).