14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene)

C127H119N10+5 — CID 161493240

About 14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene)

14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene) (PubChem CID 161493240) has the molecular formula C127H119N10+5 and a molecular weight of 1791.46 g/mol. Its IUPAC name is 14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene).

Molecular Properties

• Compound Name: 14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene)
• PubChem CID: 161493240
• Molecular Formula: C127H119N10+5
• Molecular Weight: 1791.46 g/mol
• Exact Mass: 1790.00
• IUPAC Name: 14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene)
• SMILES: Cc1ccc(-c2c3c(c(C)c[n+]2C)c2ccc4ccccc4c2n3C)c(C)c1.Cc1ccc(-c2c3c(cc[n+]2C)c2ccc4ccccc4c2n3C)c(C)c1.Cc1ccc2c(ccc3c4cc[n+](C)c(-c5ccccc5C)c4n(C)c23)c1.Cc1ccc2c(ccc3c4cc[n+](C)c(-c5ccccc5C)c4n(C)c23)c1.[2H]C([2H])([2H])c1ccc(-c2c3c(c(C([2H])([2H])[2H])c[n+]2C)c2ccc4ccccc4c2n3C)c(C)c1
• InChI: InChI=1S/2C26H25N2.3C25H23N2/c2*1-16-10-12-20(17(2)14-16)25-26-23(18(3)15-27(25)4)22-13-11-19-8-6-7-9-21(19)24(22)28(26)5;1-16-9-11-19(17(2)15-16)24-25-22(13-14-26(24)3)21-12-10-18-7-5-6-8-20(18)23(21)27(25)4;2*1-16-9-11-20-18(15-16)10-12-21-22-13-14-26(3)24(25(22)27(4)23(20)21)19-8-6-5-7-17(19)2/h2*6-15H,1-5H3;3*5-15H,1-4H3/q5*+1/i1D3,3D3
• InChIKey: WZCVHUJDUGNSSX-NRONUEOVSA-N
• XLogP: 28.58
• TPSA: 44.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1791.46
LogP ≤ 5	28.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene)?

The IUPAC name of 14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene) (CID 161493240) is 14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene).

What is the SMILES notation for 14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene)?

The canonical SMILES for 14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene) is Cc1ccc(-c2c3c(c(C)c[n+]2C)c2ccc4ccccc4c2n3C)c(C)c1.Cc1ccc(-c2c3c(cc[n+]2C)c2ccc4ccccc4c2n3C)c(C)c1.Cc1ccc2c(ccc3c4cc[n+](C)c(-c5ccccc5C)c4n(C)c23)c1.Cc1ccc2c(ccc3c4cc[n+](C)c(-c5ccccc5C)c4n(C)c23)c1.[2H]C([2H])([2H])c1ccc(-c2c3c(c(C([2H])([2H])[2H])c[n+]2C)c2ccc4ccccc4c2n3C)c(C)c1.

What is the InChIKey of 14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene)?

The InChIKey is WZCVHUJDUGNSSX-NRONUEOVSA-N. The full InChI is InChI=1S/2C26H25N2.3C25H23N2/c2*1-16-10-12-20(17(2)14-16)25-26-23(18(3)15-27(25)4)22-13-11-19-8-6-7-9-21(19)24(22)28(26)5;1-16-9-11-19(17(2)15-16)24-25-22(13-14-26(24)3)21-12-10-18-7-5-6-8-20(18)23(21)27(25)4;2*1-16-9-11-20-18(15-16)10-12-21-22-13-14-26(3)24(25(22)27(4)23(20)21)19-8-6-5-7-17(19)2/h2*6-15H,1-5H3;3*5-15H,1-4H3/q5*+1/i1D3,3D3;;;;.

What are the key properties of 14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene)?

14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene) has a molecular weight of 1791.46 g/mol, XLogP of 28.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14,17-dimethyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-12-(trideuteriomethyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14,17-dimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-12,14,17-trimethyl-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(5,14,17-trimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene) is sourced from PubChem (CID 161493240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).