9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene

C88H71N18OS+5 — CID 157260680

About 9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene

9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene (PubChem CID 157260680) has the molecular formula C88H71N18OS+5 and a molecular weight of 1434.76 g/mol. Its IUPAC name is 9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene.

Molecular Properties

• Compound Name: 9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene
• PubChem CID: 157260680
• Molecular Formula: C88H71N18OS+5
• Molecular Weight: 1434.76 g/mol
• Exact Mass: 1433.61
• IUPAC Name: 9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene
• SMILES: C[n+]1c2n(c3c4cnccc4n(-c4ccccc4)c31)Cc1ccccc1-2.C[n+]1c2n(c3c4cnccc4oc31)Cc1ccccc1-2.C[n+]1c2n(c3c4cnccc4sc31)Cc1ccccc1-2.Cn1c2ccncc2c2c1[n+](C)c1n2Cc2ccccc2-1.[2H]C([2H])([2H])n1c2ccncc2c2c1[n+](C([2H])([2H])[2H])c1n2Cc2ccccc2-1
• InChI: InChI=1S/C22H17N4.2C17H15N4.C16H12N3O.C16H12N3S/c1-24-21-17-10-6-5-7-15(17)14-25(21)20-18-13-23-12-11-19(18)26(22(20)24)16-8-3-2-4-9-16;2*1-19-14-7-8-18-9-13(14)15-17(19)20(2)16-12-6-4-3-5-11(12)10-21(15)16;2*1-18-15-11-5-3-2-4-10(11)9-19(15)14-12-8-17-7-6-13(12)20-16(14)18/h2-13H,14H2,1H3;2*3-9H,10H2,1-2H3;2*2-8H,9H2,1H3/q5*+1/i;1D3,2D3
• InChIKey: QXPYODFEAIJJSH-QWWLQQJGSA-N
• XLogP: 14.34
• TPSA: 136.43 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.76
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene?

The IUPAC name of 9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene (CID 157260680) is 9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene.

What is the SMILES notation for 9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene?

The canonical SMILES for 9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene is C[n+]1c2n(c3c4cnccc4n(-c4ccccc4)c31)Cc1ccccc1-2.C[n+]1c2n(c3c4cnccc4oc31)Cc1ccccc1-2.C[n+]1c2n(c3c4cnccc4sc31)Cc1ccccc1-2.Cn1c2ccncc2c2c1[n+](C)c1n2Cc2ccccc2-1.[2H]C([2H])([2H])n1c2ccncc2c2c1[n+](C([2H])([2H])[2H])c1n2Cc2ccccc2-1.

What is the InChIKey of 9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene?

The InChIKey is QXPYODFEAIJJSH-QWWLQQJGSA-N. The full InChI is InChI=1S/C22H17N4.2C17H15N4.C16H12N3O.C16H12N3S/c1-24-21-17-10-6-5-7-15(17)14-25(21)20-18-13-23-12-11-19(18)26(22(20)24)16-8-3-2-4-9-16;2*1-19-14-7-8-18-9-13(14)15-17(19)20(2)16-12-6-4-3-5-11(12)10-21(15)16;2*1-18-15-11-5-3-2-4-10(11)9-19(15)14-12-8-17-7-6-13(12)20-16(14)18/h2-13H,14H2,1H3;2*3-9H,10H2,1-2H3;2*2-8H,9H2,1H3/q5*+1/i;1D3,2D3;;;.

What are the key properties of 9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene?

9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene has a molecular weight of 1434.76 g/mol, XLogP of 14.34, 3 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9,11-bis(trideuteriomethyl)-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;9,11-dimethyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-oxa-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene;11-methyl-9-thia-1,5-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene is sourced from PubChem (CID 157260680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).