7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium

C99H130F4N8S3+4 — CID 160716500

About 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium

7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium (PubChem CID 160716500) has the molecular formula C99H130F4N8S3+4 and a molecular weight of 1604.38 g/mol. Its IUPAC name is 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium.

Molecular Properties

• Compound Name: 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium
• PubChem CID: 160716500
• Molecular Formula: C99H130F4N8S3+4
• Molecular Weight: 1604.38 g/mol
• Exact Mass: 1602.95
• IUPAC Name: 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium
• SMILES: Cc1cc(-c2c3ccc(CC(C)(C)C)cc3nc[n+]2C)c(C)c(C)c1F.Cc1cc(C)c(C)c(-c2c3sc(CC(C)(C)C)c(C(C)C)c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc(CC(C)(C)C)c(C4CCCC4)c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc(CC(C)(C)C)c(CC(C)(C)C(F)(F)F)c3nc[n+]2C)c1
• InChI: InChI=1S/C26H34F3N2S.C26H35N2S.C24H33N2S.C23H28FN2/c1-15-10-16(2)17(3)18(11-15)22-23-21(30-14-31(22)9)19(12-25(7,8)26(27,28)29)20(32-23)13-24(4,5)6;1-16-12-17(2)18(3)20(13-16)24-25-23(27-15-28(24)7)22(19-10-8-9-11-19)21(29-25)14-26(4,5)6;1-14(2)20-19(12-24(6,7)8)27-23-21(20)25-13-26(9)22(23)18-11-15(3)10-16(4)17(18)5;1-14-10-19(15(2)16(3)21(14)24)22-18-9-8-17(12-23(4,5)6)11-20(18)25-13-26(22)7/h10-11,14H,12-13H2,1-9H3;12-13,15,19H,8-11,14H2,1-7H3;10-11,13-14H,12H2,1-9H3;8-11,13H,12H2,1-7H3/q4*+1
• InChIKey: NXBQZFHDGULVDJ-UHFFFAOYSA-N
• XLogP: 26.20
• TPSA: 67.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1604.38
LogP ≤ 5	26.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium?

The IUPAC name of 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium (CID 160716500) is 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium.

What is the SMILES notation for 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium?

The canonical SMILES for 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium is Cc1cc(-c2c3ccc(CC(C)(C)C)cc3nc[n+]2C)c(C)c(C)c1F.Cc1cc(C)c(C)c(-c2c3sc(CC(C)(C)C)c(C(C)C)c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc(CC(C)(C)C)c(C4CCCC4)c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc(CC(C)(C)C)c(CC(C)(C)C(F)(F)F)c3nc[n+]2C)c1.

What is the InChIKey of 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium?

The InChIKey is NXBQZFHDGULVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N2S.C26H35N2S.C24H33N2S.C23H28FN2/c1-15-10-16(2)17(3)18(11-15)22-23-21(30-14-31(22)9)19(12-25(7,8)26(27,28)29)20(32-23)13-24(4,5)6;1-16-12-17(2)18(3)20(13-16)24-25-23(27-15-28(24)7)22(19-10-8-9-11-19)21(29-25)14-26(4,5)6;1-14(2)20-19(12-24(6,7)8)27-23-21(20)25-13-26(9)22(23)18-11-15(3)10-16(4)17(18)5;1-14-10-19(15(2)16(3)21(14)24)22-18-9-8-17(12-23(4,5)6)11-20(18)25-13-26(22)7/h10-11,14H,12-13H2,1-9H3;12-13,15,19H,8-11,14H2,1-7H3;10-11,13-14H,12H2,1-9H3;8-11,13H,12H2,1-7H3/q4*+1.

What are the key properties of 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium?

7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium has a molecular weight of 1604.38 g/mol, XLogP of 26.20, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 160716500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).