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

C17H15N4+ — CID 161258557

IUPAC11-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
SMILES[2H]C([2H])([2H])n1c2cccnc2c2c1[n+]1c(n2C)-c2ccccc2C1
InChIInChI=1S/C17H15N4/c1-19-13-8-5-9-18-14(13)15-17(19)21-10-11-6-3-4-7-12(11)16(21)20(15)2/h3-9H,10H2,1-2H3/q+1/i1D3
InChIKeyXPHCUFXBTGQCKN-FIBGUPNXSA-N
MW278.35 g/mol
LogP2.38
Rot. Bonds1

About 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

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 (PubChem CID 161258557) has the molecular formula C17H15N4+ and a molecular weight of 278.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID161258557
Molecular FormulaC17H15N4+
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name11-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
SMILES[2H]C([2H])([2H])n1c2cccnc2c2c1[n+]1c(n2C)-c2ccccc2C1
InChIInChI=1S/C17H15N4/c1-19-13-8-5-9-18-14(13)15-17(19)21-10-11-6-3-4-7-12(11)16(21)20(15)2/h3-9H,10H2,1-2H3/q+1/i1D3
InChIKeyXPHCUFXBTGQCKN-FIBGUPNXSA-N
XLogP2.38
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3,11-dimethyl-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 161066329
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-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
3-methyl-11-phenyl-3,8,11,15-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 162241024
9-(trideuteriomethyl)-11-oxa-4,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
CID 159350973
3-methyl-11-oxa-3,8-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 158764560
9-methyl-11-phenyl-4,9,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
CID 160976218
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
3,11-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-bis(trideuteriomethyl)-3,7,11,17-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 158559204
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])n1c2cccnc2c2c1[n+]1c(n2C)-c2ccccc2C1.
What is the InChIKey of 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?
The InChIKey is XPHCUFXBTGQCKN-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H15N4/c1-19-13-8-5-9-18-14(13)15-17(19)21-10-11-6-3-4-7-12(11)16(21)20(15)2/h3-9H,10H2,1-2H3/q+1/i1D3.
What are the key properties of 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?
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 has a molecular weight of 278.35 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161258557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).