13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

C121H97N8S5+5 — CID 163733747

About 13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (PubChem CID 163733747) has the molecular formula C121H97N8S5+5 and a molecular weight of 1832.55 g/mol. Its IUPAC name is 13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
• PubChem CID: 163733747
• Molecular Formula: C121H97N8S5+5
• Molecular Weight: 1832.55 g/mol
• Exact Mass: 1830.70
• IUPAC Name: 13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
• SMILES: Cc1ccccc1-c1c2c(cc[n+]1C)sc1c2ccc2cccnc21.Cc1ccccc1-c1c2c(cc[n+]1C)sc1c3cc(-c4ccccc4)ccc3ccc12.Cc1ccccc1-c1c2c(cc[n+]1C)sc1c3ccccc3ccc12.[2H]C([2H])([2H])c1ccc(-c2c3c(cc[n+]2C)sc2c3ccc3cccnc32)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c3c(sc4nc5ccccc5cc43)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1
• InChI: InChI=1S/C29H22NS.C24H21N2S.C23H19N2S.C23H18NS.C22H17N2S/c1-19-8-6-7-11-23(19)28-27-24-15-14-21-12-13-22(20-9-4-3-5-10-20)18-25(21)29(24)31-26(27)16-17-30(28)2;1-14-9-10-18(15(2)11-14)22-21-19-12-17-7-5-6-8-20(17)25-24(19)27-23(21)16(3)13-26(22)4;1-14-6-8-17(15(2)13-14)22-20-18-9-7-16-5-4-11-24-21(16)23(18)26-19(20)10-12-25(22)3;1-15-7-3-5-9-17(15)22-21-19-12-11-16-8-4-6-10-18(16)23(19)25-20(21)13-14-24(22)2;1-14-6-3-4-8-16(14)21-19-17-10-9-15-7-5-12-23-20(15)22(17)25-18(19)11-13-24(21)2/h3-18H,1-2H3;5-13H,1-4H3;4-13H,1-3H3;3-14H,1-2H3;3-13H,1-2H3/q5*+1/i;1D3,3D3;1D3
• InChIKey: IEKLGYNQFXCOEZ-DRCVDXLISA-N
• XLogP: 30.82
• TPSA: 58.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1832.55
LogP ≤ 5	30.82
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 13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The IUPAC name of 13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (CID 163733747) is 13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-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 13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The canonical SMILES for 13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is Cc1ccccc1-c1c2c(cc[n+]1C)sc1c2ccc2cccnc21.Cc1ccccc1-c1c2c(cc[n+]1C)sc1c3cc(-c4ccccc4)ccc3ccc12.Cc1ccccc1-c1c2c(cc[n+]1C)sc1c3ccccc3ccc12.[2H]C([2H])([2H])c1ccc(-c2c3c(cc[n+]2C)sc2c3ccc3cccnc32)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c3c(sc4nc5ccccc5cc43)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.

What is the InChIKey of 13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The InChIKey is IEKLGYNQFXCOEZ-DRCVDXLISA-N. The full InChI is InChI=1S/C29H22NS.C24H21N2S.C23H19N2S.C23H18NS.C22H17N2S/c1-19-8-6-7-11-23(19)28-27-24-15-14-21-12-13-22(20-9-4-3-5-10-20)18-25(21)29(24)31-26(27)16-17-30(28)2;1-14-9-10-18(15(2)11-14)22-21-19-12-17-7-5-6-8-20(17)25-24(19)27-23(21)16(3)13-26(22)4;1-14-6-8-17(15(2)13-14)22-20-18-9-7-16-5-4-11-24-21(16)23(18)26-19(20)10-12-25(22)3;1-15-7-3-5-9-17(15)22-21-19-12-11-16-8-4-6-10-18(16)23(19)25-20(21)13-14-24(22)2;1-14-6-3-4-8-16(14)21-19-17-10-9-15-7-5-12-23-20(15)22(17)25-18(19)11-13-24(21)2/h3-18H,1-2H3;5-13H,1-4H3;4-13H,1-3H3;3-14H,1-2H3;3-13H,1-2H3/q5*+1/i;1D3,3D3;1D3;;.

What are the key properties of 13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene has a molecular weight of 1832.55 g/mol, XLogP of 30.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-12-(2-methylphenyl)-4-phenyl-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-thia-2-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 163733747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).