11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene

C14H11N6+ — CID 157336744

IUPAC11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
SMILES[2H]C([2H])([2H])n1c2[n+](c3c1nc1cnccn13)Cc1ccncc1-2
InChIInChI=1S/C14H11N6/c1-18-12-14(19-5-4-16-7-11(19)17-12)20-8-9-2-3-15-6-10(9)13(18)20/h2-7H,8H2,1H3/q+1/i1D3
InChIKeyYWTASDAHPUVMOX-FIBGUPNXSA-N
MW266.30 g/mol
LogP0.93
Rot. Bonds1

About 11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene

11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene (PubChem CID 157336744) has the molecular formula C14H11N6+ and a molecular weight of 266.30 g/mol. Its IUPAC name is 11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene.

Molecular Properties

Compound Name11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
PubChem CID157336744
Molecular FormulaC14H11N6+
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
SMILES[2H]C([2H])([2H])n1c2[n+](c3c1nc1cnccn13)Cc1ccncc1-2
InChIInChI=1S/C14H11N6/c1-18-12-14(19-5-4-16-7-11(19)17-12)20-8-9-2-3-15-6-10(9)13(18)20/h2-7H,8H2,1H3/q+1/i1D3
InChIKeyYWTASDAHPUVMOX-FIBGUPNXSA-N
XLogP0.93
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene with MolForge

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Related Compounds

11-methyl-3,6,9,11,16-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 162260297
3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 160771684
3,11-dimethyl-3,11,15-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 161097527
3-methyl-11-(trideuteriomethyl)-3,6,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 159731815
11-methyl-3,7,9,11-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 158051165
11-(trideuteriomethyl)-3,6,11,17-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
CID 158658427
11-(trideuteriomethyl)-3-oxa-7,11-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 158326852
11-methyl-3-thia-8,11,15-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 159656728
11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
CID 158734590
11-methyl-3-oxa-11,15-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 161057743
3,11-bis(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 159604546
11-methyl-3-(trideuteriomethyl)-3,8,11-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
CID 161258557

Frequently Asked Questions

What is the IUPAC name of 11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?
The IUPAC name of 11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene (CID 157336744) is 11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene.
What is the SMILES notation for 11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?
The canonical SMILES for 11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene is [2H]C([2H])([2H])n1c2[n+](c3c1nc1cnccn13)Cc1ccncc1-2.
What is the InChIKey of 11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?
The InChIKey is YWTASDAHPUVMOX-FIBGUPNXSA-N. The full InChI is InChI=1S/C14H11N6/c1-18-12-14(19-5-4-16-7-11(19)17-12)20-8-9-2-3-15-6-10(9)13(18)20/h2-7H,8H2,1H3/q+1/i1D3.
What are the key properties of 11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?
11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene has a molecular weight of 266.30 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(trideuteriomethyl)-3,6,9,11,15-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene is sourced from PubChem (CID 157336744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).