6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

C89H91N6+3 — CID 161376676

About 6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (PubChem CID 161376676) has the molecular formula C89H91N6+3 and a molecular weight of 1256.82 g/mol. Its IUPAC name is 6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.

Molecular Properties

• Compound Name: 6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
• PubChem CID: 161376676
• Molecular Formula: C89H91N6+3
• Molecular Weight: 1256.82 g/mol
• Exact Mass: 1255.80
• IUPAC Name: 6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
• SMILES: [2H]C([2H])([2H])C1(C)c2c(-c3ccccc3)[n+](C)c3c4c(C)cccc4c4c(C)ccc(c4n23)C1(C)C.[2H]C([2H])([2H])C1(C)c2c(-c3ccccc3)[n+](C)c3c4c(C)cccc4c4cccc(c4n23)C1(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1cccc(C)c1c1n3c(c(-c3ccccc3)[n+]1C)C(C)(C([2H])([2H])[2H])C2(C)C
• InChI: InChI=1S/2C30H31N2.C29H29N2/c2*1-18-12-11-15-21-23-19(2)16-17-22-26(23)32-27(30(5,6)29(22,3)4)25(20-13-9-8-10-14-20)31(7)28(32)24(18)21;1-18-12-10-15-20-21-16-11-17-22-25(21)31-26(29(4,5)28(22,2)3)24(19-13-8-7-9-14-19)30(6)27(31)23(18)20/h2*8-17H,1-7H3;7-17H,1-6H3/q3*+1/i2D3,5D3;5D3;4D3
• InChIKey: PKLUGSCSZWJFIC-DLIASSTISA-N
• XLogP: 20.46
• TPSA: 24.87 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1256.82
LogP ≤ 5	20.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?

The IUPAC name of 6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (CID 161376676) is 6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.

What is the SMILES notation for 6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?

The canonical SMILES for 6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is [2H]C([2H])([2H])C1(C)c2c(-c3ccccc3)[n+](C)c3c4c(C)cccc4c4c(C)ccc(c4n23)C1(C)C.[2H]C([2H])([2H])C1(C)c2c(-c3ccccc3)[n+](C)c3c4c(C)cccc4c4cccc(c4n23)C1(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1cccc(C)c1c1n3c(c(-c3ccccc3)[n+]1C)C(C)(C([2H])([2H])[2H])C2(C)C.

What is the InChIKey of 6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?

The InChIKey is PKLUGSCSZWJFIC-DLIASSTISA-N. The full InChI is InChI=1S/2C30H31N2.C29H29N2/c2*1-18-12-11-15-21-23-19(2)16-17-22-26(23)32-27(30(5,6)29(22,3)4)25(20-13-9-8-10-14-20)31(7)28(32)24(18)21;1-18-12-10-15-20-21-16-11-17-22-25(21)31-26(29(4,5)28(22,2)3)24(19-13-8-7-9-14-19)30(6)27(31)23(18)20/h2*8-17H,1-7H3;7-17H,1-6H3/q3*+1/i2D3,5D3;5D3;4D3.

What are the key properties of 6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?

6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene has a molecular weight of 1256.82 g/mol, XLogP of 20.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is sourced from PubChem (CID 161376676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).