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

C26H26N8O4+2 — CID 91328034

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-(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 (PubChem CID 91328034) has the molecular formula C26H26N8O4+2 and a molecular weight of 514.55 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91328034
• Molecular Formula: C26H26N8O4+2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.21
• IUPAC Name: 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
• SMILES: COc1nc(OC)nc([N+]2=Cc3cccc(C)c3OC2)n1.Cc1cccc2c1OC[N+](c1ncncn1)=C2
• InChI: InChI=1S/C14H15N4O3.C12H11N4O/c1-9-5-4-6-10-7-18(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/h4-7H,8H2,1-3H3;2-7H,8H2,1H3/q2*+1
• InChIKey: YMAHDZFVIMRCCS-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 120.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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?

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 (CID 91328034) 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.

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?

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 is 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?

The InChIKey is YMAHDZFVIMRCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N4O3.C12H11N4O/c1-9-5-4-6-10-7-18(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/h4-7H,8H2,1-3H3;2-7H,8H2,1H3/q2*+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-(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 has a molecular weight of 514.55 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 91328034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).