13-(2,4-dimethylphenyl)-14-methyl-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-3-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-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

C105H84N6S4+4 — CID 160726762

About 13-(2,4-dimethylphenyl)-14-methyl-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-3-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-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

13-(2,4-dimethylphenyl)-14-methyl-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-3-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-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 (PubChem CID 160726762) has the molecular formula C105H84N6S4+4 and a molecular weight of 1558.14 g/mol. Its IUPAC name is 13-(2,4-dimethylphenyl)-14-methyl-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-3-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-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.

Molecular Properties

• Compound Name: 13-(2,4-dimethylphenyl)-14-methyl-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-3-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-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
• PubChem CID: 160726762
• Molecular Formula: C105H84N6S4+4
• Molecular Weight: 1558.14 g/mol
• Exact Mass: 1556.56
• IUPAC Name: 13-(2,4-dimethylphenyl)-14-methyl-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-3-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-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
• SMILES: Cc1ccc(-c2ccc3c(ccc4sc5c(-c6ccc(C)cc6C)[n+](C)ccc5c43)c2)cc1.Cc1ccc(-c2ccc3c(ccc4sc5c(-c6ccccc6C)[n+](C)ccc5c43)c2)cc1.Cc1ccccc1-c1c2sc3ccc4cccnc4c3c2cc[n+]1C.Cc1ccccc1-c1c2sc3ccc4ncccc4c3c2cc[n+]1C
• InChI: InChI=1S/C31H26NS.C30H24NS.2C22H17N2S/c1-19-5-8-22(9-6-19)23-10-13-26-24(18-23)11-14-28-29(26)27-15-16-32(4)30(31(27)33-28)25-12-7-20(2)17-21(25)3;1-19-8-10-21(11-9-19)22-12-14-25-23(18-22)13-15-27-28(25)26-16-17-31(3)29(30(26)32-27)24-7-5-4-6-20(24)2;1-14-6-3-4-8-16(14)21-22-17(11-13-24(21)2)19-18(25-22)10-9-15-7-5-12-23-20(15)19;1-14-6-3-4-7-15(14)21-22-17(11-13-24(21)2)20-16-8-5-12-23-18(16)9-10-19(20)25-22/h5-18H,1-4H3;4-18H,1-3H3;2*3-13H,1-2H3/q4*+1
• InChIKey: NRCJUYBVGQNZKC-UHFFFAOYSA-N
• XLogP: 27.08
• TPSA: 41.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1558.14
LogP ≤ 5	27.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(2,4-dimethylphenyl)-14-methyl-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-3-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-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?

The IUPAC name of 13-(2,4-dimethylphenyl)-14-methyl-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-3-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-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 (CID 160726762) is 13-(2,4-dimethylphenyl)-14-methyl-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-3-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-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.

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

The canonical SMILES for 13-(2,4-dimethylphenyl)-14-methyl-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-3-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-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 is Cc1ccc(-c2ccc3c(ccc4sc5c(-c6ccc(C)cc6C)[n+](C)ccc5c43)c2)cc1.Cc1ccc(-c2ccc3c(ccc4sc5c(-c6ccccc6C)[n+](C)ccc5c43)c2)cc1.Cc1ccccc1-c1c2sc3ccc4cccnc4c3c2cc[n+]1C.Cc1ccccc1-c1c2sc3ccc4ncccc4c3c2cc[n+]1C.

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

The InChIKey is NRCJUYBVGQNZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26NS.C30H24NS.2C22H17N2S/c1-19-5-8-22(9-6-19)23-10-13-26-24(18-23)11-14-28-29(26)27-15-16-32(4)30(31(27)33-28)25-12-7-20(2)17-21(25)3;1-19-8-10-21(11-9-19)22-12-14-25-23(18-22)13-15-27-28(25)26-16-17-31(3)29(30(26)32-27)24-7-5-4-6-20(24)2;1-14-6-3-4-8-16(14)21-22-17(11-13-24(21)2)19-18(25-22)10-9-15-7-5-12-23-20(15)19;1-14-6-3-4-7-15(14)21-22-17(11-13-24(21)2)20-16-8-5-12-23-18(16)9-10-19(20)25-22/h5-18H,1-4H3;4-18H,1-3H3;2*3-13H,1-2H3/q4*+1.

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

13-(2,4-dimethylphenyl)-14-methyl-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-3-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-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 has a molecular weight of 1558.14 g/mol, XLogP of 27.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2,4-dimethylphenyl)-14-methyl-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-thia-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-11-thia-3-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-methyl-13-(2-methylphenyl)-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 is sourced from PubChem (CID 160726762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).