3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium

C103H111F6N10S+5 — CID 159497372

About 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium

3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium (PubChem CID 159497372) has the molecular formula C103H111F6N10S+5 and a molecular weight of 1635.15 g/mol. Its IUPAC name is 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium.

Molecular Properties

• Compound Name: 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
• PubChem CID: 159497372
• Molecular Formula: C103H111F6N10S+5
• Molecular Weight: 1635.15 g/mol
• Exact Mass: 1633.86
• IUPAC Name: 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
• SMILES: Cc1ccc(CC(C)(C)C)cc1-c1c2ccccc2nc[n+]1C.Cc1ccccc1-c1c2c(CC(C)(C)C(F)(F)F)cccc2nc[n+]1C.Cc1ccccc1-c1c2cc(CC(C)(C)C)ccc2nc[n+]1C.Cc1ccccc1-c1c2cccc(CC(C)(C)C(F)(F)F)c2nc[n+]1C.Cc1ccccc1-c1c2sc3c(C)cccc3c2nc[n+]1C
• InChI: InChI=1S/2C21H22F3N2.2C21H25N2.C19H17N2S/c1-14-8-5-6-10-16(14)19-18-15(12-20(2,3)21(22,23)24)9-7-11-17(18)25-13-26(19)4;1-14-8-5-6-10-16(14)19-17-11-7-9-15(18(17)25-13-26(19)4)12-20(2,3)21(22,23)24;1-15-10-11-16(13-21(2,3)4)12-18(15)20-17-8-6-7-9-19(17)22-14-23(20)5;1-15-8-6-7-9-17(15)20-18-12-16(13-21(2,3)4)10-11-19(18)22-14-23(20)5;1-12-7-4-5-9-14(12)17-19-16(20-11-21(17)3)15-10-6-8-13(2)18(15)22-19/h2*5-11,13H,12H2,1-4H3;2*6-12,14H,13H2,1-5H3;4-11H,1-3H3/q5*+1
• InChIKey: CVRGTLLMHKXZAE-UHFFFAOYSA-N
• XLogP: 24.14
• TPSA: 83.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1635.15
LogP ≤ 5	24.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?

The IUPAC name of 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium (CID 159497372) is 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium.

What is the SMILES notation for 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?

The canonical SMILES for 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium is Cc1ccc(CC(C)(C)C)cc1-c1c2ccccc2nc[n+]1C.Cc1ccccc1-c1c2c(CC(C)(C)C(F)(F)F)cccc2nc[n+]1C.Cc1ccccc1-c1c2cc(CC(C)(C)C)ccc2nc[n+]1C.Cc1ccccc1-c1c2cccc(CC(C)(C)C(F)(F)F)c2nc[n+]1C.Cc1ccccc1-c1c2sc3c(C)cccc3c2nc[n+]1C.

What is the InChIKey of 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?

The InChIKey is CVRGTLLMHKXZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22F3N2.2C21H25N2.C19H17N2S/c1-14-8-5-6-10-16(14)19-18-15(12-20(2,3)21(22,23)24)9-7-11-17(18)25-13-26(19)4;1-14-8-5-6-10-16(14)19-17-11-7-9-15(18(17)25-13-26(19)4)12-20(2,3)21(22,23)24;1-15-10-11-16(13-21(2,3)4)12-18(15)20-17-8-6-7-9-19(17)22-14-23(20)5;1-15-8-6-7-9-17(15)20-18-12-16(13-21(2,3)4)10-11-19(18)22-14-23(20)5;1-12-7-4-5-9-14(12)17-19-16(20-11-21(17)3)15-10-6-8-13(2)18(15)22-19/h2*5-11,13H,12H2,1-4H3;2*6-12,14H,13H2,1-5H3;4-11H,1-3H3/q5*+1.

What are the key properties of 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?

3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium has a molecular weight of 1635.15 g/mol, XLogP of 24.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium is sourced from PubChem (CID 159497372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).