5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

C84H80N3S3+3 — CID 163622193

About 5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (PubChem CID 163622193) has the molecular formula C84H80N3S3+3 and a molecular weight of 1241.87 g/mol. Its IUPAC name is 5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
• PubChem CID: 163622193
• Molecular Formula: C84H80N3S3+3
• Molecular Weight: 1241.87 g/mol
• Exact Mass: 1240.64
• IUPAC Name: 5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
• SMILES: Cc1ccccc1-c1c2sc3cc4ccccc4cc3c2cc[n+]1C.[2H]C([2H])([2H])c1ccc(-c2c3sc4c5ccc(C6([2H])CCCC6)cc5ccc4c3c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c3sc4c5ccc(C6([2H])CCCCC6)cc5ccc4c3c(C([2H])([2H])[2H])c[n+]2C)c(C)c1
• InChI: InChI=1S/C31H32NS.C30H30NS.C23H18NS/c1-19-10-13-25(20(2)16-19)29-31-28(21(3)18-32(29)4)27-15-12-24-17-23(22-8-6-5-7-9-22)11-14-26(24)30(27)33-31;1-18-9-12-24(19(2)15-18)28-30-27(20(3)17-31(28)4)26-14-11-23-16-22(21-7-5-6-8-21)10-13-25(23)29(26)32-30;1-15-7-3-6-10-18(15)22-23-19(11-12-24(22)2)20-13-16-8-4-5-9-17(16)14-21(20)25-23/h10-18,22H,5-9H2,1-4H3;9-17,21H,5-8H2,1-4H3;3-14H,1-2H3/q3*+1/i1D3,3D3,22D;1D3,3D3,21D
• InChIKey: XHKCSOPXDJVCED-ZJFCAWSNSA-N
• XLogP: 22.96
• TPSA: 11.64 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.87
LogP ≤ 5	22.96
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 5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The IUPAC name of 5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (CID 163622193) is 5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

What is the SMILES notation for 5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The canonical SMILES for 5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is Cc1ccccc1-c1c2sc3cc4ccccc4cc3c2cc[n+]1C.[2H]C([2H])([2H])c1ccc(-c2c3sc4c5ccc(C6([2H])CCCC6)cc5ccc4c3c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c3sc4c5ccc(C6([2H])CCCCC6)cc5ccc4c3c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.

What is the InChIKey of 5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The InChIKey is XHKCSOPXDJVCED-ZJFCAWSNSA-N. The full InChI is InChI=1S/C31H32NS.C30H30NS.C23H18NS/c1-19-10-13-25(20(2)16-19)29-31-28(21(3)18-32(29)4)27-15-12-24-17-23(22-8-6-5-7-9-22)11-14-26(24)30(27)33-31;1-18-9-12-24(19(2)15-18)28-30-27(20(3)17-31(28)4)26-14-11-23-16-22(21-7-5-6-8-21)10-13-25(23)29(26)32-30;1-15-7-3-6-10-18(15)22-23-19(11-12-24(22)2)20-13-16-8-4-5-9-17(16)14-21(20)25-23/h10-18,22H,5-9H2,1-4H3;9-17,21H,5-8H2,1-4H3;3-14H,1-2H3/q3*+1/i1D3,3D3,22D;1D3,3D3,21D;.

What are the key properties of 5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene has a molecular weight of 1241.87 g/mol, XLogP of 22.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-deuteriocyclohexyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;14-methyl-15-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 163622193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).