13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C117H96N7S5+5 — CID 163689135

About 13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 163689135) has the molecular formula C117H96N7S5+5 and a molecular weight of 1772.51 g/mol. Its IUPAC name is 13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

• Compound Name: 13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• PubChem CID: 163689135
• Molecular Formula: C117H96N7S5+5
• Molecular Weight: 1772.51 g/mol
• Exact Mass: 1770.71
• IUPAC Name: 13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• SMILES: Cc1ccccc1-c1c2c(cc[n+]1C)sc1cc3ccccc3cc12.Cc1ccccc1-c1c2c(cc[n+]1C)sc1ccc3ccccc3c12.Cc1ccccc1-c1c2c(cc[n+]1C)sc1nc3ccccc3cc12.[2H]C([2H])([2H])c1ccc(-c2c3c(sc4ccc5ccccc5c43)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c3sc4ccc5ncccc5c4c3c(C([2H])([2H])[2H])c[n+]2C)c(C)c1
• InChI: InChI=1S/C25H22NS.C24H21N2S.2C23H18NS.C22H17N2S/c1-15-9-11-19(16(2)13-15)24-23-22-20-8-6-5-7-18(20)10-12-21(22)27-25(23)17(3)14-26(24)4;1-14-7-8-17(15(2)12-14)23-24-21(16(3)13-26(23)4)22-18-6-5-11-25-19(18)9-10-20(22)27-24;1-15-7-3-6-10-18(15)23-22-19-13-16-8-4-5-9-17(16)14-21(19)25-20(22)11-12-24(23)2;1-15-7-3-5-9-17(15)23-22-20(13-14-24(23)2)25-19-12-11-16-8-4-6-10-18(16)21(19)22;1-14-7-3-5-9-16(14)21-20-17-13-15-8-4-6-10-18(15)23-22(17)25-19(20)11-12-24(21)2/h5-14H,1-4H3;5-13H,1-4H3;2*3-14H,1-2H3;3-13H,1-2H3/q5*+1/i2*1D3,3D3
• InChIKey: HEUSUKSPUCAQFH-HTLXDFIOSA-N
• XLogP: 30.06
• TPSA: 45.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1772.51
LogP ≤ 5	30.06
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 13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The IUPAC name of 13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 163689135) is 13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

What is the SMILES notation for 13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The canonical SMILES for 13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is Cc1ccccc1-c1c2c(cc[n+]1C)sc1cc3ccccc3cc12.Cc1ccccc1-c1c2c(cc[n+]1C)sc1ccc3ccccc3c12.Cc1ccccc1-c1c2c(cc[n+]1C)sc1nc3ccccc3cc12.[2H]C([2H])([2H])c1ccc(-c2c3c(sc4ccc5ccccc5c43)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c3sc4ccc5ncccc5c4c3c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.

What is the InChIKey of 13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The InChIKey is HEUSUKSPUCAQFH-HTLXDFIOSA-N. The full InChI is InChI=1S/C25H22NS.C24H21N2S.2C23H18NS.C22H17N2S/c1-15-9-11-19(16(2)13-15)24-23-22-20-8-6-5-7-18(20)10-12-21(22)27-25(23)17(3)14-26(24)4;1-14-7-8-17(15(2)12-14)23-24-21(16(3)13-26(23)4)22-18-6-5-11-25-19(18)9-10-20(22)27-24;1-15-7-3-6-10-18(15)23-22-19-13-16-8-4-5-9-17(16)14-21(19)25-20(22)11-12-24(23)2;1-15-7-3-5-9-17(15)23-22-20(13-14-24(23)2)25-19-12-11-16-8-4-6-10-18(16)21(19)22;1-14-7-3-5-9-16(14)21-20-17-13-15-8-4-6-10-18(15)23-22(17)25-19(20)11-12-24(21)2/h5-14H,1-4H3;5-13H,1-4H3;2*3-14H,1-2H3;3-13H,1-2H3/q5*+1/i2*1D3,3D3;;;.

What are the key properties of 13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 1772.51 g/mol, XLogP of 30.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-12-(2-methylphenyl)-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)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-methyl-16-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;14-methyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;15-methyl-16-[2-methyl-4-(trideuteriomethyl)phenyl]-13-(trideuteriomethyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 163689135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).