6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine

C30H28N8O4 — CID 160534948

IUPAC6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESCOc1cc2nc(N)n[n+]([O-])c2cc1-c1ccccc1C.COc1cc2nc(N)n[n+]([O-])c2cc1-c1ccccc1C
InChIInChI=1S/2C15H14N4O2/c2*1-9-5-3-4-6-10(9)11-7-13-12(8-14(11)21-2)17-15(16)18-19(13)20/h2*3-8H,1-2H3,(H2,16,17,18)
InChIKeyQWAMWUPSZUSOEJ-UHFFFAOYSA-N
MW564.61 g/mol
LogP3.66
Rot. Bonds4

About 6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine

6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (PubChem CID 160534948) has the molecular formula C30H28N8O4 and a molecular weight of 564.61 g/mol. Its IUPAC name is 6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.

Molecular Properties

Compound Name6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
PubChem CID160534948
Molecular FormulaC30H28N8O4
Molecular Weight564.61 g/mol
Exact Mass564.22
IUPAC Name6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESCOc1cc2nc(N)n[n+]([O-])c2cc1-c1ccccc1C.COc1cc2nc(N)n[n+]([O-])c2cc1-c1ccccc1C
InChIInChI=1S/2C15H14N4O2/c2*1-9-5-3-4-6-10(9)11-7-13-12(8-14(11)21-2)17-15(16)18-19(13)20/h2*3-8H,1-2H3,(H2,16,17,18)
InChIKeyQWAMWUPSZUSOEJ-UHFFFAOYSA-N
XLogP3.66
TPSA175.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The IUPAC name of 6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (CID 160534948) is 6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.
What is the SMILES notation for 6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The canonical SMILES for 6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is COc1cc2nc(N)n[n+]([O-])c2cc1-c1ccccc1C.COc1cc2nc(N)n[n+]([O-])c2cc1-c1ccccc1C.
What is the InChIKey of 6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The InChIKey is QWAMWUPSZUSOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14N4O2/c2*1-9-5-3-4-6-10(9)11-7-13-12(8-14(11)21-2)17-15(16)18-19(13)20/h2*3-8H,1-2H3,(H2,16,17,18).
What are the key properties of 6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine has a molecular weight of 564.61 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-(2-methylphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is sourced from PubChem (CID 160534948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).