19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene

C15H12N5+ — CID 158989940

IUPAC19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene
SMILES[2H]C([2H])([2H])n1c2cccnc2[n+]2cn3c(c12)-c1ncccc1C3
InChIInChI=1S/C15H12N5/c1-18-11-5-3-7-17-14(11)20-9-19-8-10-4-2-6-16-12(10)13(19)15(18)20/h2-7,9H,8H2,1H3/q+1/i1D3
InChIKeyJEXJAOYWEASKHN-FIBGUPNXSA-N
MW265.31 g/mol
LogP1.54
Rot. Bonds1

About 19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene

19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene (PubChem CID 158989940) has the molecular formula C15H12N5+ and a molecular weight of 265.31 g/mol. Its IUPAC name is 19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene.

Molecular Properties

Compound Name19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene
PubChem CID158989940
Molecular FormulaC15H12N5+
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene
SMILES[2H]C([2H])([2H])n1c2cccnc2[n+]2cn3c(c12)-c1ncccc1C3
InChIInChI=1S/C15H12N5/c1-18-11-5-3-7-17-14(11)20-9-19-8-10-4-2-6-16-12(10)13(19)15(18)20/h2-7,9H,8H2,1H3/q+1/i1D3
InChIKeyJEXJAOYWEASKHN-FIBGUPNXSA-N
XLogP1.54
TPSA39.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene with MolForge

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Related Compounds

3,11-bis(trideuteriomethyl)-3,11,14-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 160585245
3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene
CID 159249677
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
3-phenyl-11-(trideuteriomethyl)-3,8,11,14-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 158828153
11-(trideuteriomethyl)-8,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene
CID 158630013
3-phenyl-11-(trideuteriomethyl)-3,11,14-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 160585246
11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene
CID 158837910
3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene
CID 160625628
ethane;6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 162520423
9-(trideuteriomethyl)-11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 158613659
3-ethyl-1,2-dimethylimidazo[4,5-b]pyridin-3-ium
CID 158502094
3-(trideuteriomethyl)-11-oxa-3,8,16-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 158635516

Frequently Asked Questions

What is the IUPAC name of 19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene?
The IUPAC name of 19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene (CID 158989940) is 19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene.
What is the SMILES notation for 19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene?
The canonical SMILES for 19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene is [2H]C([2H])([2H])n1c2cccnc2[n+]2cn3c(c12)-c1ncccc1C3.
What is the InChIKey of 19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene?
The InChIKey is JEXJAOYWEASKHN-FIBGUPNXSA-N. The full InChI is InChI=1S/C15H12N5/c1-18-11-5-3-7-17-14(11)20-9-19-8-10-4-2-6-16-12(10)13(19)15(18)20/h2-7,9H,8H2,1H3/q+1/i1D3.
What are the key properties of 19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene?
19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene has a molecular weight of 265.31 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene is sourced from PubChem (CID 158989940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).