3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene

C15H11N4+ — CID 160733346

IUPAC3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene
SMILESc1ccc2c(c1)Cn1c[n+]3cc4cccnn4c3c1-2
InChIInChI=1S/C15H11N4/c1-2-6-13-11(4-1)8-17-10-18-9-12-5-3-7-16-19(12)15(18)14(13)17/h1-7,9-10H,8H2/q+1
InChIKeyRQLLFINWAXGUQQ-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.90
Rot. Bonds

About 3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene

3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene (PubChem CID 160733346) has the molecular formula C15H11N4+ and a molecular weight of 247.28 g/mol. Its IUPAC name is 3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene.

Molecular Properties

Compound Name3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene
PubChem CID160733346
Molecular FormulaC15H11N4+
Molecular Weight247.28 g/mol
Exact Mass247.10
IUPAC Name3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene
SMILESc1ccc2c(c1)Cn1c[n+]3cc4cccnn4c3c1-2
InChIInChI=1S/C15H11N4/c1-2-6-13-11(4-1)8-17-10-18-9-12-5-3-7-16-19(12)15(18)14(13)17/h1-7,9-10H,8H2/q+1
InChIKeyRQLLFINWAXGUQQ-UHFFFAOYSA-N
XLogP1.90
TPSA26.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-thia-3,4,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 160634967
1-(4-fluorophenyl)-5H-imidazo[5,1-a]isoindole
CID 21203132
5H-triazolo[5,1-a]isoindol-1-ylmethanol
CID 118173407
1,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene
CID 134862597
1-cyclohexyl-5H-triazolo[5,1-a]isoindole
CID 102258150
1-phenyl-5H-triazolo[5,1-a]isoindole
CID 101373390
1-methyl-5H-isochromeno[3,4-d]pyrazole
CID 177453045
1-[2-(2-bromophenyl)ethenyl]-5H-imidazo[5,1-a]isoindole
CID 173480311
3,6-diazapentacyclo[12.6.2.02,6.08,13.017,21]docosa-1(20),2,4,8,10,12,14(22),15,17(21),18-decaene
CID 134573120
1-(1-adamantyl)-2-methyl-5H-[1,2,4]triazolo[5,1-a]isoindol-1-ium
CID 161308524
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

Frequently Asked Questions

What is the IUPAC name of 3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene?
The IUPAC name of 3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene (CID 160733346) is 3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene.
What is the SMILES notation for 3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene?
The canonical SMILES for 3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene is c1ccc2c(c1)Cn1c[n+]3cc4cccnn4c3c1-2.
What is the InChIKey of 3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene?
The InChIKey is RQLLFINWAXGUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N4/c1-2-6-13-11(4-1)8-17-10-18-9-12-5-3-7-16-19(12)15(18)14(13)17/h1-7,9-10H,8H2/q+1.
What are the key properties of 3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene?
3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene has a molecular weight of 247.28 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,12-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,4,6,8,10,14,16,18-octaene is sourced from PubChem (CID 160733346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).