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

C90H75N6+3 — CID 163912225

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

13,17-dimethyl-14-[2-methyl-4-(trideuteriomethyl)phenyl]-5-phenyl-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-5-(trideuteriomethyl)-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene (PubChem CID 163912225) has the molecular formula C90H75N6+3 and a molecular weight of 1246.67 g/mol. Its IUPAC name is 13,17-dimethyl-14-[2-methyl-4-(trideuteriomethyl)phenyl]-5-phenyl-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-5-(trideuteriomethyl)-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 13,17-dimethyl-14-[2-methyl-4-(trideuteriomethyl)phenyl]-5-phenyl-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-5-(trideuteriomethyl)-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
• PubChem CID: 163912225
• Molecular Formula: C90H75N6+3
• Molecular Weight: 1246.67 g/mol
• Exact Mass: 1245.64
• IUPAC Name: 13,17-dimethyl-14-[2-methyl-4-(trideuteriomethyl)phenyl]-5-phenyl-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-5-(trideuteriomethyl)-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
• SMILES: Cc1ccccc1-c1cc2c(c[n+]1C)c1c3ccccc3ccc1n2-c1ccccc1.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)c2cc4ccc(-c5ccccc5)cc4cc2n3C)c(C)c1.[2H]C([2H])([2H])c1ccc2c(ccc3c2c2c[n+](C)c(-c4ccccc4C)cc2n3-c2ccccc2)c1
• InChI: InChI=1S/C31H27N2.C30H25N2.C29H23N2/c1-20-10-13-26(21(2)14-20)29-18-31-28(19-32(29)3)27-16-24-12-11-23(22-8-6-5-7-9-22)15-25(24)17-30(27)33(31)4;1-20-13-15-25-22(17-20)14-16-27-30(25)26-19-31(3)28(24-12-8-7-9-21(24)2)18-29(26)32(27)23-10-5-4-6-11-23;1-20-10-6-8-14-23(20)27-18-28-25(19-30(27)2)29-24-15-9-7-11-21(24)16-17-26(29)31(28)22-12-4-3-5-13-22/h5-19H,1-4H3;4-19H,1-3H3;3-19H,1-2H3/q3*+1/i2*1D3
• InChIKey: ZPEIVXUAWAETRN-CKFJQVKPSA-N
• XLogP: 21.04
• TPSA: 26.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1246.67
LogP ≤ 5	21.04
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 13,17-dimethyl-14-[2-methyl-4-(trideuteriomethyl)phenyl]-5-phenyl-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-5-(trideuteriomethyl)-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?

The IUPAC name of 13,17-dimethyl-14-[2-methyl-4-(trideuteriomethyl)phenyl]-5-phenyl-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-5-(trideuteriomethyl)-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene (CID 163912225) is 13,17-dimethyl-14-[2-methyl-4-(trideuteriomethyl)phenyl]-5-phenyl-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-5-(trideuteriomethyl)-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene.

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

The canonical SMILES for 13,17-dimethyl-14-[2-methyl-4-(trideuteriomethyl)phenyl]-5-phenyl-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-5-(trideuteriomethyl)-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene is Cc1ccccc1-c1cc2c(c[n+]1C)c1c3ccccc3ccc1n2-c1ccccc1.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)c2cc4ccc(-c5ccccc5)cc4cc2n3C)c(C)c1.[2H]C([2H])([2H])c1ccc2c(ccc3c2c2c[n+](C)c(-c4ccccc4C)cc2n3-c2ccccc2)c1.

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

The InChIKey is ZPEIVXUAWAETRN-CKFJQVKPSA-N. The full InChI is InChI=1S/C31H27N2.C30H25N2.C29H23N2/c1-20-10-13-26(21(2)14-20)29-18-31-28(19-32(29)3)27-16-24-12-11-23(22-8-6-5-7-9-22)15-25(24)17-30(27)33(31)4;1-20-13-15-25-22(17-20)14-16-27-30(25)26-19-31(3)28(24-12-8-7-9-21(24)2)18-29(26)32(27)23-10-5-4-6-11-23;1-20-10-6-8-14-23(20)27-18-28-25(19-30(27)2)29-24-15-9-7-11-21(24)16-17-26(29)31(28)22-12-4-3-5-13-22/h5-19H,1-4H3;4-19H,1-3H3;3-19H,1-2H3/q3*+1/i2*1D3;.

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

13,17-dimethyl-14-[2-methyl-4-(trideuteriomethyl)phenyl]-5-phenyl-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-5-(trideuteriomethyl)-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene has a molecular weight of 1246.67 g/mol, XLogP of 21.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13,17-dimethyl-14-[2-methyl-4-(trideuteriomethyl)phenyl]-5-phenyl-17-aza-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;15-methyl-14-(2-methylphenyl)-11-phenyl-5-(trideuteriomethyl)-11-aza-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene is sourced from PubChem (CID 163912225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).