3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene

C15H12N5+ — CID 161276306

IUPAC3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene
SMILESC[n+]1c2ccncc2n2cc3n(c21)Cc1ncccc1-3
InChIInChI=1S/C15H12N5/c1-18-12-4-6-16-7-13(12)20-9-14-10-3-2-5-17-11(10)8-19(14)15(18)20/h2-7,9H,8H2,1H3/q+1
InChIKeyXEDFLMUCVAYOMQ-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.54
Rot. Bonds

About 3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene

3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene (PubChem CID 161276306) has the molecular formula C15H12N5+ and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene.

Molecular Properties

Compound Name3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene
PubChem CID161276306
Molecular FormulaC15H12N5+
Molecular Weight262.30 g/mol
Exact Mass262.11
IUPAC Name3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene
SMILESC[n+]1c2ccncc2n2cc3n(c21)Cc1ncccc1-3
InChIInChI=1S/C15H12N5/c1-18-12-4-6-16-7-13(12)20-9-14-10-3-2-5-17-11(10)8-19(14)15(18)20/h2-7,9H,8H2,1H3/q+1
InChIKeyXEDFLMUCVAYOMQ-UHFFFAOYSA-N
XLogP1.54
TPSA39.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
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 3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene with MolForge

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Related Compounds

3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene
CID 158493368
11-methyl-1,4,8,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene
CID 158973826
3-phenyl-1,3,6-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13,15,17-octaene
CID 160937442
11-methyl-1,8,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene
CID 161395765
3-thia-1,6,14-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene
CID 158931901
11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene
CID 159361019
11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene
CID 158998471
3-phenyl-1,3,7-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13,15,17-octaene
CID 162028144
11-phenyl-3-thia-7,11,17-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 162020539
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene?
The IUPAC name of 3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene (CID 161276306) is 3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene.
What is the SMILES notation for 3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene?
The canonical SMILES for 3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene is C[n+]1c2ccncc2n2cc3n(c21)Cc1ncccc1-3.
What is the InChIKey of 3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene?
The InChIKey is XEDFLMUCVAYOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N5/c1-18-12-4-6-16-7-13(12)20-9-14-10-3-2-5-17-11(10)8-19(14)15(18)20/h2-7,9H,8H2,1H3/q+1.
What are the key properties of 3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene?
3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene has a molecular weight of 262.30 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene is sourced from PubChem (CID 161276306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).