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

C15H12N5+ — CID 158973826

IUPAC11-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
SMILESC[n+]1c2n(c3cn4cccnc4c31)Cc1ncccc1-2
InChIInChI=1S/C15H12N5/c1-18-13-12(9-19-7-3-6-17-14(13)19)20-8-11-10(15(18)20)4-2-5-16-11/h2-7,9H,8H2,1H3/q+1
InChIKeyGRBISUZSAXUGRY-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.54
Rot. Bonds

About 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

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 (PubChem CID 158973826) has the molecular formula C15H12N5+ and a molecular weight of 262.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID158973826
Molecular FormulaC15H12N5+
Molecular Weight262.30 g/mol
Exact Mass262.11
IUPAC Name11-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
SMILESC[n+]1c2n(c3cn4cccnc4c31)Cc1ncccc1-2
InChIInChI=1S/C15H12N5/c1-18-13-12(9-19-7-3-6-17-14(13)19)20-8-11-10(15(18)20)4-2-5-16-11/h2-7,9H,8H2,1H3/q+1
InChIKeyGRBISUZSAXUGRY-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 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 with MolForge

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Related Compounds

11-phenyl-4,8,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene
CID 162222251
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
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)-1,4,14-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
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
13-methyl-1,7,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene
CID 160920064
11-phenyl-4,8,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene
CID 163636155
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
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
11-methyl-1,3,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-4,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-phenyl-4,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-thia-4,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene;11-(trideuteriomethyl)-1,3,9,17-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 159249149
13-methyl-1,13,15-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
CID 159783417
11-methyl-3,11,17-triaza-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 157470911

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[n+]1c2n(c3cn4cccnc4c31)Cc1ncccc1-2.
What is the InChIKey of 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?
The InChIKey is GRBISUZSAXUGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N5/c1-18-13-12(9-19-7-3-6-17-14(13)19)20-8-11-10(15(18)20)4-2-5-16-11/h2-7,9H,8H2,1H3/q+1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 158973826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).