4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium

C118H129F6N10S3+5 — CID 157277319

About 4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium

4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium (PubChem CID 157277319) has the molecular formula C118H129F6N10S3+5 and a molecular weight of 1897.59 g/mol. Its IUPAC name is 4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium.

Molecular Properties

• Compound Name: 4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
• PubChem CID: 157277319
• Molecular Formula: C118H129F6N10S3+5
• Molecular Weight: 1897.59 g/mol
• Exact Mass: 1895.94
• IUPAC Name: 4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
• SMILES: Cc1cc(C)c(C)c(-c2c3sc4c(C(C)C)cccc4c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc4cc(C(C)C)ccc4c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc4ccccc4c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc(-c3cc(CC(C)(C)C(F)(F)F)cc(CC(C)(C)C(F)(F)F)c3)nc[n+]2C)c1.Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3C)[n+](C)cn2)c1
• InChI: InChI=1S/C30H35F6N2.2C23H25N2S.C22H25N2.C20H19N2S/c1-18-9-19(2)20(3)24(10-18)26-14-25(37-17-38(26)8)23-12-21(15-27(4,5)29(31,32)33)11-22(13-23)16-28(6,7)30(34,35)36;1-13(2)17-7-8-18-20(11-17)26-23-21(18)24-12-25(6)22(23)19-10-14(3)9-15(4)16(19)5;1-13(2)17-8-7-9-18-20-23(26-22(17)18)21(25(6)12-24-20)19-11-14(3)10-15(4)16(19)5;1-14-7-15(2)10-19(9-14)21-12-22(24(6)13-23-21)20-11-16(3)8-17(4)18(20)5;1-12-9-13(2)14(3)16(10-12)19-20-18(21-11-22(19)4)15-7-5-6-8-17(15)23-20/h9-14,17H,15-16H2,1-8H3;2*7-13H,1-6H3;7-13H,1-6H3;5-11H,1-4H3/q5*+1
• InChIKey: HJUJMPQLESNYAG-UHFFFAOYSA-N
• XLogP: 30.06
• TPSA: 83.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1897.59
LogP ≤ 5	30.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

The IUPAC name of 4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium (CID 157277319) is 4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium.

What is the SMILES notation for 4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

The canonical SMILES for 4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium is Cc1cc(C)c(C)c(-c2c3sc4c(C(C)C)cccc4c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc4cc(C(C)C)ccc4c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc4ccccc4c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc(-c3cc(CC(C)(C)C(F)(F)F)cc(CC(C)(C)C(F)(F)F)c3)nc[n+]2C)c1.Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3C)[n+](C)cn2)c1.

What is the InChIKey of 4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

The InChIKey is HJUJMPQLESNYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F6N2.2C23H25N2S.C22H25N2.C20H19N2S/c1-18-9-19(2)20(3)24(10-18)26-14-25(37-17-38(26)8)23-12-21(15-27(4,5)29(31,32)33)11-22(13-23)16-28(6,7)30(34,35)36;1-13(2)17-7-8-18-20(11-17)26-23-21(18)24-12-25(6)22(23)19-10-14(3)9-15(4)16(19)5;1-13(2)17-8-7-9-18-20-23(26-22(17)18)21(25(6)12-24-20)19-11-14(3)10-15(4)16(19)5;1-14-7-15(2)10-19(9-14)21-12-22(24(6)13-23-21)20-11-16(3)8-17(4)18(20)5;1-12-9-13(2)14(3)16(10-12)19-20-18(21-11-22(19)4)15-7-5-6-8-17(15)23-20/h9-14,17H,15-16H2,1-8H3;2*7-13H,1-6H3;7-13H,1-6H3;5-11H,1-4H3/q5*+1.

What are the key properties of 4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium has a molecular weight of 1897.59 g/mol, XLogP of 30.06, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 157277319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).