3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

C10H9N4+ — CID 14358438

IUPAC3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESC[n+]1ccn2cnc3cccnc3c21
InChIInChI=1S/C10H9N4/c1-13-5-6-14-7-12-8-3-2-4-11-9(8)10(13)14/h2-7H,1H3/q+1
InChIKeyVBQAESVDOWFVIS-UHFFFAOYSA-N
MW185.21 g/mol
LogP0.71
Rot. Bonds

About 3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (PubChem CID 14358438) has the molecular formula C10H9N4+ and a molecular weight of 185.21 g/mol. Its IUPAC name is 3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.

Molecular Properties

Compound Name3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
PubChem CID14358438
Molecular FormulaC10H9N4+
Molecular Weight185.21 g/mol
Exact Mass185.08
IUPAC Name3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESC[n+]1ccn2cnc3cccnc3c21
InChIInChI=1S/C10H9N4/c1-13-5-6-14-7-12-8-3-2-4-11-9(8)10(13)14/h2-7H,1H3/q+1
InChIKeyVBQAESVDOWFVIS-UHFFFAOYSA-N
XLogP0.71
TPSA34.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 50.71
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The IUPAC name of 3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (CID 14358438) is 3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.
What is the SMILES notation for 3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The canonical SMILES for 3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is C[n+]1ccn2cnc3cccnc3c21.
What is the InChIKey of 3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The InChIKey is VBQAESVDOWFVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N4/c1-13-5-6-14-7-12-8-3-2-4-11-9(8)10(13)14/h2-7H,1H3/q+1.
What are the key properties of 3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene has a molecular weight of 185.21 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6,8,13-triaza-3-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is sourced from PubChem (CID 14358438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).