13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene

C69H52N14O+4 — CID 157355143

About 13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene

13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene (PubChem CID 157355143) has the molecular formula C69H52N14O+4 and a molecular weight of 1096.29 g/mol. Its IUPAC name is 13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene.

Molecular Properties

• Compound Name: 13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene
• PubChem CID: 157355143
• Molecular Formula: C69H52N14O+4
• Molecular Weight: 1096.29 g/mol
• Exact Mass: 1095.46
• IUPAC Name: 13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene
• SMILES: Cn1c2ccccc2n2c3[n+](cc12)Cc1ccccc1-3.[2H]C([2H])([2H])n1c2ccccc2n2c3[n+](cc12)Cc1ccccc1-3.c1ccc(-n2c3ccccc3n3c4[n+](cc23)Cc2ccccc2-4)cc1.c1cnc2c(c1)C[n+]1c-2oc2nc3cccnn3c21
• InChI: InChI=1S/C22H16N3.2C17H14N3.C13H8N5O/c1-2-9-17(10-3-1)24-19-12-6-7-13-20(19)25-21(24)15-23-14-16-8-4-5-11-18(16)22(23)25;2*1-18-14-8-4-5-9-15(14)20-16(18)11-19-10-12-6-2-3-7-13(12)17(19)20;1-3-8-7-17-12-11(19-13(17)10(8)14-5-1)16-9-4-2-6-15-18(9)12/h1-13,15H,14H2;2*2-9,11H,10H2,1H3;1-6H,7H2/q4*+1/i;1D3
• InChIKey: BAKKPGFCAHPSCK-LPGALAGZSA-N
• XLogP: 10.88
• TPSA: 99.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.29
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene?

The IUPAC name of 13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene (CID 157355143) is 13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene.

What is the SMILES notation for 13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene?

The canonical SMILES for 13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene is Cn1c2ccccc2n2c3[n+](cc12)Cc1ccccc1-3.[2H]C([2H])([2H])n1c2ccccc2n2c3[n+](cc12)Cc1ccccc1-3.c1ccc(-n2c3ccccc3n3c4[n+](cc23)Cc2ccccc2-4)cc1.c1cnc2c(c1)C[n+]1c-2oc2nc3cccnn3c21.

What is the InChIKey of 13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene?

The InChIKey is BAKKPGFCAHPSCK-LPGALAGZSA-N. The full InChI is InChI=1S/C22H16N3.2C17H14N3.C13H8N5O/c1-2-9-17(10-3-1)24-19-12-6-7-13-20(19)25-21(24)15-23-14-16-8-4-5-11-18(16)22(23)25;2*1-18-14-8-4-5-9-15(14)20-16(18)11-19-10-12-6-2-3-7-13(12)17(19)20;1-3-8-7-17-12-11(19-13(17)10(8)14-5-1)16-9-4-2-6-15-18(9)12/h1-13,15H,14H2;2*2-9,11H,10H2,1H3;1-6H,7H2/q4*+1/i;1D3;;.

What are the key properties of 13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene?

13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene has a molecular weight of 1096.29 g/mol, XLogP of 10.88, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;11-oxa-3,4,9,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;13-phenyl-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene;13-(trideuteriomethyl)-1,13-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene is sourced from PubChem (CID 157355143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).