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

C89H88N7+3 — CID 158981852

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

11,14-dimethyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-(2-methylphenyl)-5-phenyl-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-9,11-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;methane (PubChem CID 158981852) has the molecular formula C89H88N7+3 and a molecular weight of 1261.77 g/mol. Its IUPAC name is 11,14-dimethyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-(2-methylphenyl)-5-phenyl-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-9,11-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;methane.

Molecular Properties

• Compound Name: 11,14-dimethyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-(2-methylphenyl)-5-phenyl-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-9,11-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;methane
• PubChem CID: 158981852
• Molecular Formula: C89H88N7+3
• Molecular Weight: 1261.77 g/mol
• Exact Mass: 1260.75
• IUPAC Name: 11,14-dimethyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-(2-methylphenyl)-5-phenyl-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-9,11-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;methane
• SMILES: C.C.C.Cc1ccc(-c2ccc3c(ccc4c3c3cc[n+](C)c(-c5ccccc5C)c3n4C)c2)cc1.Cc1ccccc1-c1c2c(cc[n+]1C)c1c3ccc(-c4ccccc4)cc3ccc1n2C.[2H]C([2H])([2H])c1ccc(-c2c3c(c(C([2H])([2H])[2H])c[n+]2C)c2c4ccccc4cnc2n3C)c(C)c1
• InChI: InChI=1S/C31H27N2.C30H25N2.C25H24N3.3CH4/c1-20-9-11-22(12-10-20)23-13-15-26-24(19-23)14-16-28-29(26)27-17-18-32(3)30(31(27)33(28)4)25-8-6-5-7-21(25)2;1-20-9-7-8-12-24(20)29-30-26(17-18-31(29)2)28-25-15-13-22(21-10-5-4-6-11-21)19-23(25)14-16-27(28)32(30)3;1-15-10-11-19(16(2)12-15)23-24-21(17(3)14-27(23)4)22-20-9-7-6-8-18(20)13-26-25(22)28(24)5;;;/h5-19H,1-4H3;4-19H,1-3H3;6-14H,1-5H3;3*1H4/q3*+1;;;/i;;1D3,3D3
• InChIKey: RKQRJRIABLBLCY-XNPDMSRJSA-N
• XLogP: 21.42
• TPSA: 39.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1261.77
LogP ≤ 5	21.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 11,14-dimethyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-(2-methylphenyl)-5-phenyl-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-9,11-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;methane (CID 158981852) is 11,14-dimethyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-(2-methylphenyl)-5-phenyl-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-9,11-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;methane.

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

The canonical SMILES for 11,14-dimethyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-(2-methylphenyl)-5-phenyl-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-9,11-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;methane is C.C.C.Cc1ccc(-c2ccc3c(ccc4c3c3cc[n+](C)c(-c5ccccc5C)c3n4C)c2)cc1.Cc1ccccc1-c1c2c(cc[n+]1C)c1c3ccc(-c4ccccc4)cc3ccc1n2C.[2H]C([2H])([2H])c1ccc(-c2c3c(c(C([2H])([2H])[2H])c[n+]2C)c2c4ccccc4cnc2n3C)c(C)c1.

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

The InChIKey is RKQRJRIABLBLCY-XNPDMSRJSA-N. The full InChI is InChI=1S/C31H27N2.C30H25N2.C25H24N3.3CH4/c1-20-9-11-22(12-10-20)23-13-15-26-24(19-23)14-16-28-29(26)27-17-18-32(3)30(31(27)33(28)4)25-8-6-5-7-21(25)2;1-20-9-7-8-12-24(20)29-30-26(17-18-31(29)2)28-25-15-13-22(21-10-5-4-6-11-21)19-23(25)14-16-27(28)32(30)3;1-15-10-11-19(16(2)12-15)23-24-21(17(3)14-27(23)4)22-20-9-7-6-8-18(20)13-26-25(22)28(24)5;;;/h5-19H,1-4H3;4-19H,1-3H3;6-14H,1-5H3;3*1H4/q3*+1;;;/i;;1D3,3D3;;;.

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

11,14-dimethyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-(2-methylphenyl)-5-phenyl-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-9,11-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;methane has a molecular weight of 1261.77 g/mol, XLogP of 21.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,14-dimethyl-13-(2-methylphenyl)-5-(4-methylphenyl)-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-(2-methylphenyl)-5-phenyl-11-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;11,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-16-(trideuteriomethyl)-9,11-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;methane is sourced from PubChem (CID 158981852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).