3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene

C71H56N14OS+4 — CID 157064342

About 3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene

3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene (PubChem CID 157064342) has the molecular formula C71H56N14OS+4 and a molecular weight of 1159.43 g/mol. Its IUPAC name is 3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene.

Molecular Properties

• Compound Name: 3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
• PubChem CID: 157064342
• Molecular Formula: C71H56N14OS+4
• Molecular Weight: 1159.43 g/mol
• Exact Mass: 1158.48
• IUPAC Name: 3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
• SMILES: Cn1c2[n+](c3c1c1ccncc1n3-c1ccccc1)Cc1ccccc1-2.Cn1c2[n+](c3oc4cnccc4c31)Cc1ccccc1-2.Cn1c2[n+](c3sc4cnccc4c31)Cc1ccccc1-2.[2H]C([2H])([2H])n1c2[n+](c3c1c1ccncc1n3C([2H])([2H])[2H])Cc1ccccc1-2
• InChI: InChI=1S/C22H17N4.C17H15N4.C16H12N3O.C16H12N3S/c1-24-20-18-11-12-23-13-19(18)26(16-8-3-2-4-9-16)22(20)25-14-15-7-5-6-10-17(15)21(24)25;1-19-14-9-18-8-7-13(14)15-17(19)21-10-11-5-3-4-6-12(11)16(21)20(15)2;2*1-18-14-12-6-7-17-8-13(12)20-16(14)19-9-10-4-2-3-5-11(10)15(18)19/h2-13H,14H2,1H3;3-9H,10H2,1-2H3;2*2-8H,9H2,1H3/q4*+1/i;1D3,2D3
• InChIKey: YMJVSKJKBMILEX-WPLHIYNZSA-N
• XLogP: 11.95
• TPSA: 109.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.43
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?

The IUPAC name of 3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene (CID 157064342) is 3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene.

What is the SMILES notation for 3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?

The canonical SMILES for 3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene is Cn1c2[n+](c3c1c1ccncc1n3-c1ccccc1)Cc1ccccc1-2.Cn1c2[n+](c3oc4cnccc4c31)Cc1ccccc1-2.Cn1c2[n+](c3sc4cnccc4c31)Cc1ccccc1-2.[2H]C([2H])([2H])n1c2[n+](c3c1c1ccncc1n3C([2H])([2H])[2H])Cc1ccccc1-2.

What is the InChIKey of 3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?

The InChIKey is YMJVSKJKBMILEX-WPLHIYNZSA-N. The full InChI is InChI=1S/C22H17N4.C17H15N4.C16H12N3O.C16H12N3S/c1-24-20-18-11-12-23-13-19(18)26(16-8-3-2-4-9-16)22(20)25-14-15-7-5-6-10-17(15)21(24)25;1-19-14-9-18-8-7-13(14)15-17(19)21-10-11-5-3-4-6-12(11)16(21)20(15)2;2*1-18-14-12-6-7-17-8-13(12)20-16(14)19-9-10-4-2-3-5-11(10)15(18)19/h2-13H,14H2,1H3;3-9H,10H2,1-2H3;2*2-8H,9H2,1H3/q4*+1/i;1D3,2D3;;.

What are the key properties of 3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?

3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene has a molecular weight of 1159.43 g/mol, XLogP of 11.95, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,11-bis(trideuteriomethyl)-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-oxa-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-phenyl-3,6,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-methyl-3-thia-6,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene is sourced from PubChem (CID 157064342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).