3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium

C43H39N10O5+3 — CID 91340257

IUPAC3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2cccc3cccnc23)COc2ccccc21.COc1nc(OC)nc([N+]2=Cc3cccc(C)c3OC2)n1.Cc1cccc2c1OC[N+](c1ncncn1)=C2
InChIInChI=1S/C17H13N2O.C14H15N4O3.C12H11N4O/c1-2-9-16-14(5-1)11-19(12-20-16)15-8-3-6-13-7-4-10-18-17(13)15;1-9-5-4-6-10-7-18(8-21-11(9)10)12-15-13(19-2)17-14(16-12)20-3;1-9-3-2-4-10-5-16(8-17-11(9)10)12-14-6-13-7-15-12/h1-11H,12H2;4-7H,8H2,1-3H3;2-7H,8H2,1H3/q3*+1
InChIKeyWVZOYLFNZVKLPR-UHFFFAOYSA-N
MW775.85 g/mol
LogP5.95
Rot. Bonds5

About 3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium

3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium (PubChem CID 91340257) has the molecular formula C43H39N10O5+3 and a molecular weight of 775.85 g/mol. Its IUPAC name is 3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium
PubChem CID91340257
Molecular FormulaC43H39N10O5+3
Molecular Weight775.85 g/mol
Exact Mass775.31
IUPAC Name3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2cccc3cccnc23)COc2ccccc21.COc1nc(OC)nc([N+]2=Cc3cccc(C)c3OC2)n1.Cc1cccc2c1OC[N+](c1ncncn1)=C2
InChIInChI=1S/C17H13N2O.C14H15N4O3.C12H11N4O/c1-2-9-16-14(5-1)11-19(12-20-16)15-8-3-6-13-7-4-10-18-17(13)15;1-9-5-4-6-10-7-18(8-21-11(9)10)12-15-13(19-2)17-14(16-12)20-3;1-9-3-2-4-10-5-16(8-17-11(9)10)12-14-6-13-7-15-12/h1-11H,12H2;4-7H,8H2,1-3H3;2-7H,8H2,1H3/q3*+1
InChIKeyWVZOYLFNZVKLPR-UHFFFAOYSA-N
XLogP5.95
TPSA145.41 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.85
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium (CID 91340257) is 3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium is C1=[N+](c2cccc3cccnc23)COc2ccccc21.COc1nc(OC)nc([N+]2=Cc3cccc(C)c3OC2)n1.Cc1cccc2c1OC[N+](c1ncncn1)=C2.
What is the InChIKey of 3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium?
The InChIKey is WVZOYLFNZVKLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2O.C14H15N4O3.C12H11N4O/c1-2-9-16-14(5-1)11-19(12-20-16)15-8-3-6-13-7-4-10-18-17(13)15;1-9-5-4-6-10-7-18(8-21-11(9)10)12-15-13(19-2)17-14(16-12)20-3;1-9-3-2-4-10-5-16(8-17-11(9)10)12-14-6-13-7-15-12/h1-11H,12H2;4-7H,8H2,1-3H3;2-7H,8H2,1H3/q3*+1.
What are the key properties of 3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium?
3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium has a molecular weight of 775.85 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium;3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 91340257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).