8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene

C18H19N6+ — CID 135611816

IUPAC8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene
SMILESC/C1=N/Cc2cc(C)cc(C)c2-[n+]2nn(-c3ccccc3)nc2N1
InChIInChI=1S/C18H19N6/c1-12-9-13(2)17-15(10-12)11-19-14(3)20-18-21-24(22-23(17)18)16-7-5-4-6-8-16/h4-10H,11H2,1-3H3,(H,19,20,21,22)/q+1
InChIKeyZCCNYCGTKAZBQF-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.50
Rot. Bonds1

About 8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene

8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene (PubChem CID 135611816) has the molecular formula C18H19N6+ and a molecular weight of 319.39 g/mol. Its IUPAC name is 8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene.

Molecular Properties

Compound Name8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene
PubChem CID135611816
Molecular FormulaC18H19N6+
Molecular Weight319.39 g/mol
Exact Mass319.17
IUPAC Name8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene
SMILESC/C1=N/Cc2cc(C)cc(C)c2-[n+]2nn(-c3ccccc3)nc2N1
InChIInChI=1S/C18H19N6/c1-12-9-13(2)17-15(10-12)11-19-14(3)20-18-21-24(22-23(17)18)16-7-5-4-6-8-16/h4-10H,11H2,1-3H3,(H,19,20,21,22)/q+1
InChIKeyZCCNYCGTKAZBQF-UHFFFAOYSA-N
XLogP2.50
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene?
The IUPAC name of 8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene (CID 135611816) is 8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene.
What is the SMILES notation for 8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene?
The canonical SMILES for 8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene is C/C1=N/Cc2cc(C)cc(C)c2-[n+]2nn(-c3ccccc3)nc2N1.
What is the InChIKey of 8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene?
The InChIKey is ZCCNYCGTKAZBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N6/c1-12-9-13(2)17-15(10-12)11-19-14(3)20-18-21-24(22-23(17)18)16-7-5-4-6-8-16/h4-10H,11H2,1-3H3,(H,19,20,21,22)/q+1.
What are the key properties of 8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene?
8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene has a molecular weight of 319.39 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene is sourced from PubChem (CID 135611816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).