5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

C86H87N6+3 — CID 158807471

About 5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 158807471) has the molecular formula C86H87N6+3 and a molecular weight of 1206.70 g/mol. Its IUPAC name is 5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
• PubChem CID: 158807471
• Molecular Formula: C86H87N6+3
• Molecular Weight: 1206.70 g/mol
• Exact Mass: 1205.71
• IUPAC Name: 5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
• SMILES: Cc1ccccc1-c1cc2c(c[n+]1C)c1cc3ccccc3cc1n2C.[2H]C1(c2ccc3c(ccc4c5c[n+](C)c(-c6ccccc6C)cc5n(C)c34)c2)CCC(C)(C)CC1.[2H]C1(c2ccc3c(ccc4c5c[n+](C)c(-c6ccccc6C)cc5n(C)c34)c2)CCCCC1
• InChI: InChI=1S/C32H35N2.C30H31N2.C24H21N2/c1-21-8-6-7-9-25(21)29-19-30-28(20-33(29)4)27-13-11-24-18-23(10-12-26(24)31(27)34(30)5)22-14-16-32(2,3)17-15-22;1-20-9-7-8-12-24(20)28-18-29-27(19-31(28)2)26-16-14-23-17-22(21-10-5-4-6-11-21)13-15-25(23)30(26)32(29)3;1-16-8-4-7-11-19(16)22-14-24-21(15-25(22)2)20-12-17-9-5-6-10-18(17)13-23(20)26(24)3/h6-13,18-20,22H,14-17H2,1-5H3;7-9,12-19,21H,4-6,10-11H2,1-3H3;4-15H,1-3H3/q3*+1/i22D;21D
• InChIKey: PUYWGNRJJQBRLN-DXRFCSCFSA-N
• XLogP: 20.59
• TPSA: 26.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1206.70
LogP ≤ 5	20.59
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)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?

The IUPAC name of 5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (CID 158807471) is 5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.

What is the SMILES notation for 5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?

The canonical SMILES for 5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is Cc1ccccc1-c1cc2c(c[n+]1C)c1cc3ccccc3cc1n2C.[2H]C1(c2ccc3c(ccc4c5c[n+](C)c(-c6ccccc6C)cc5n(C)c34)c2)CCC(C)(C)CC1.[2H]C1(c2ccc3c(ccc4c5c[n+](C)c(-c6ccccc6C)cc5n(C)c34)c2)CCCCC1.

What is the InChIKey of 5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?

The InChIKey is PUYWGNRJJQBRLN-DXRFCSCFSA-N. The full InChI is InChI=1S/C32H35N2.C30H31N2.C24H21N2/c1-21-8-6-7-9-25(21)29-19-30-28(20-33(29)4)27-13-11-24-18-23(10-12-26(24)31(27)34(30)5)22-14-16-32(2,3)17-15-22;1-20-9-7-8-12-24(20)28-18-29-27(19-31(28)2)26-16-14-23-17-22(21-10-5-4-6-11-21)13-15-25(23)30(26)32(29)3;1-16-8-4-7-11-19(16)22-14-24-21(15-25(22)2)20-12-17-9-5-6-10-18(17)13-23(20)26(24)3/h6-13,18-20,22H,14-17H2,1-5H3;7-9,12-19,21H,4-6,10-11H2,1-3H3;4-15H,1-3H3/q3*+1/i22D;21D;.

What are the key properties of 5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?

5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 1206.70 g/mol, XLogP of 20.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-deuteriocyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;5-(1-deuterio-4,4-dimethylcyclohexyl)-13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;13,17-dimethyl-14-(2-methylphenyl)-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 158807471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).