3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine

C36H38ClN15O5 — CID 162021924

About 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine

3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine (PubChem CID 162021924) has the molecular formula C36H38ClN15O5 and a molecular weight of 796.25 g/mol. Its IUPAC name is 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine.

Molecular Properties

• Compound Name: 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine
• PubChem CID: 162021924
• Molecular Formula: C36H38ClN15O5
• Molecular Weight: 796.25 g/mol
• Exact Mass: 795.29
• IUPAC Name: 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine
• SMILES: CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-].CCCNc1nc2ccccc2[n+]([O-])n1.Cc1ccc2nc(Cl)n[n+]([O-])c2c1.Cc1ccc2nc(N)n[n+]([O-])c2c1
• InChI: InChI=1S/C10H12N4O2.C10H12N4O.C8H6ClN3O.C8H8N4O/c1-2-7-11-10-12-14(16)9-6-4-3-5-8(9)13(10)15;1-2-7-11-10-12-8-5-3-4-6-9(8)14(15)13-10;2*1-5-2-3-6-7(4-5)12(13)11-8(9)10-6/h3-6H,2,7H2,1H3,(H,11,12);3-6H,2,7H2,1H3,(H,11,12,13);2-4H,1H3;2-4H,1H3,(H2,9,10,11)
• InChIKey: YUVYAWDRSSQPCJ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 275.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.25
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine?

The IUPAC name of 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine (CID 162021924) is 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine.

What is the SMILES notation for 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine?

The canonical SMILES for 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine is CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-].CCCNc1nc2ccccc2[n+]([O-])n1.Cc1ccc2nc(Cl)n[n+]([O-])c2c1.Cc1ccc2nc(N)n[n+]([O-])c2c1.

What is the InChIKey of 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine?

The InChIKey is YUVYAWDRSSQPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2.C10H12N4O.C8H6ClN3O.C8H8N4O/c1-2-7-11-10-12-14(16)9-6-4-3-5-8(9)13(10)15;1-2-7-11-10-12-8-5-3-4-6-9(8)14(15)13-10;2*1-5-2-3-6-7(4-5)12(13)11-8(9)10-6/h3-6H,2,7H2,1H3,(H,11,12);3-6H,2,7H2,1H3,(H,11,12,13);2-4H,1H3;2-4H,1H3,(H2,9,10,11).

What are the key properties of 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine?

3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine has a molecular weight of 796.25 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;1,4-dioxido-N-propyl-1,2,4-benzotriazine-1,4-diium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;1-oxido-N-propyl-1,2,4-benzotriazin-1-ium-3-amine is sourced from PubChem (CID 162021924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).