5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

C83H72N3S3+3 — CID 163875884

About 5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (PubChem CID 163875884) has the molecular formula C83H72N3S3+3 and a molecular weight of 1211.74 g/mol. Its IUPAC name is 5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

Molecular Properties

• Compound Name: 5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
• PubChem CID: 163875884
• Molecular Formula: C83H72N3S3+3
• Molecular Weight: 1211.74 g/mol
• Exact Mass: 1210.51
• IUPAC Name: 5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
• SMILES: Cc1ccccc1-c1cc2c(c[n+]1C)sc1cc3cc(-c4ccccc4)ccc3cc12.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)sc2cc4cc(C)ccc4cc23)c(C)c1.[2H]C1(c2ccc3cc4c(cc3c2)sc2c[n+](C)c(-c3ccccc3C)cc24)CCCCC1
• InChI: InChI=1S/C29H28NS.C29H22NS.C25H22NS/c2*1-19-8-6-7-11-24(19)27-17-26-25-15-22-13-12-21(20-9-4-3-5-10-20)14-23(22)16-28(25)31-29(26)18-30(27)2;1-15-6-8-20(17(3)9-15)23-13-22-21-11-18-7-5-16(2)10-19(18)12-24(21)27-25(22)14-26(23)4/h6-8,11-18,20H,3-5,9-10H2,1-2H3;3-18H,1-2H3;5-14H,1-4H3/q3*+1/i20D;;1D3
• InChIKey: PEOIUJYCXMDGQV-IKNSUWHVSA-N
• XLogP: 22.35
• TPSA: 11.64 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1211.74
LogP ≤ 5	22.35
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-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?

The IUPAC name of 5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (CID 163875884) is 5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

What is the SMILES notation for 5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?

The canonical SMILES for 5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is Cc1ccccc1-c1cc2c(c[n+]1C)sc1cc3cc(-c4ccccc4)ccc3cc12.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)sc2cc4cc(C)ccc4cc23)c(C)c1.[2H]C1(c2ccc3cc4c(cc3c2)sc2c[n+](C)c(-c3ccccc3C)cc24)CCCCC1.

What is the InChIKey of 5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?

The InChIKey is PEOIUJYCXMDGQV-IKNSUWHVSA-N. The full InChI is InChI=1S/C29H28NS.C29H22NS.C25H22NS/c2*1-19-8-6-7-11-24(19)27-17-26-25-15-22-13-12-21(20-9-4-3-5-10-20)14-23(22)16-28(25)31-29(26)18-30(27)2;1-15-6-8-20(17(3)9-15)23-13-22-21-11-18-7-5-16(2)10-19(18)12-24(21)27-25(22)14-26(23)4/h6-8,11-18,20H,3-5,9-10H2,1-2H3;3-18H,1-2H3;5-14H,1-4H3/q3*+1/i20D;;1D3.

What are the key properties of 5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?

5-(1-deuteriocyclohexyl)-14-methyl-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene has a molecular weight of 1211.74 g/mol, XLogP of 22.35, 6 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-13-(2-methylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-13-(2-methylphenyl)-5-phenyl-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is sourced from PubChem (CID 163875884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).