4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene

C146H155N10+5 — CID 161082890

About 4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene

4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene (PubChem CID 161082890) has the molecular formula C146H155N10+5 and a molecular weight of 2058.97 g/mol. Its IUPAC name is 4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene.

Molecular Properties

• Compound Name: 4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene
• PubChem CID: 161082890
• Molecular Formula: C146H155N10+5
• Molecular Weight: 2058.97 g/mol
• Exact Mass: 2057.30
• IUPAC Name: 4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene
• SMILES: Cc1ccc2c3c1c1cccc(C)c1c1n3c(c[n+]1C)C13CCCCC21CCCC3.Cc1cccc2c3cccc4c3n3c(c(-c5ccccc5)[n+](C)c3c12)C12CCCCC41CCCC2.Cc1cccc2c3cccc4c3n3c(c[n+](C)c3c12)C12CCCCC41CCCC2.[2H]C([2H])([2H])c1ccc2c3c1c1cccc(C)c1c1n3c(c(-c3ccccc3)[n+]1C)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1cccc(C)c1c1n3c(c[n+]1C)C13CCCCC21CCCC3
• InChI: InChI=1S/C33H33N2.C30H31N2.2C28H31N2.C27H29N2/c1-22-12-10-15-24-25-16-11-17-26-29(25)35-30(33-20-8-6-18-32(26,33)19-7-9-21-33)28(23-13-4-3-5-14-23)34(2)31(35)27(22)24;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;2*1-18-9-8-10-20-23-19(2)11-12-21-25(23)30-22(17-29(3)26(30)24(18)20)28-15-6-4-13-27(21,28)14-5-7-16-28;1-18-9-7-10-19-20-11-8-12-21-24(20)29-22(17-28(2)25(29)23(18)19)27-15-5-3-13-26(21,27)14-4-6-16-27/h3-5,10-17H,6-9,18-21H2,1-2H3;8-17H,1-7H3;2*8-12,17H,4-7,13-16H2,1-3H3;7-12,17H,3-6,13-16H2,1-2H3/q5*+1/i;2D3,5D3;2D3
• InChIKey: XMTDGWCGIQULOR-JHPKKACHSA-N
• XLogP: 33.27
• TPSA: 41.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2058.97
LogP ≤ 5	33.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene?

The IUPAC name of 4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene (CID 161082890) is 4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene.

What is the SMILES notation for 4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene?

The canonical SMILES for 4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene is Cc1ccc2c3c1c1cccc(C)c1c1n3c(c[n+]1C)C13CCCCC21CCCC3.Cc1cccc2c3cccc4c3n3c(c(-c5ccccc5)[n+](C)c3c12)C12CCCCC41CCCC2.Cc1cccc2c3cccc4c3n3c(c[n+](C)c3c12)C12CCCCC41CCCC2.[2H]C([2H])([2H])c1ccc2c3c1c1cccc(C)c1c1n3c(c(-c3ccccc3)[n+]1C)C(C)(C([2H])([2H])[2H])C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1cccc(C)c1c1n3c(c[n+]1C)C13CCCCC21CCCC3.

What is the InChIKey of 4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene?

The InChIKey is XMTDGWCGIQULOR-JHPKKACHSA-N. The full InChI is InChI=1S/C33H33N2.C30H31N2.2C28H31N2.C27H29N2/c1-22-12-10-15-24-25-16-11-17-26-29(25)35-30(33-20-8-6-18-32(26,33)19-7-9-21-33)28(23-13-4-3-5-14-23)34(2)31(35)27(22)24;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;2*1-18-9-8-10-20-23-19(2)11-12-21-25(23)30-22(17-29(3)26(30)24(18)20)28-15-6-4-13-27(21,28)14-5-7-16-28;1-18-9-7-10-19-20-11-8-12-21-24(20)29-22(17-28(2)25(29)23(18)19)27-15-5-3-13-26(21,27)14-4-6-16-27/h3-5,10-17H,6-9,18-21H2,1-2H3;8-17H,1-7H3;2*8-12,17H,4-7,13-16H2,1-3H3;7-12,17H,3-6,13-16H2,1-2H3/q5*+1/i;2D3,5D3;2D3;;.

What are the key properties of 4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene?

4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene has a molecular weight of 2058.97 g/mol, XLogP of 33.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-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;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene is sourced from PubChem (CID 161082890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).