3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine

C57H71ClN22O6 — CID 158337126

About 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine

3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine (PubChem CID 158337126) has the molecular formula C57H71ClN22O6 and a molecular weight of 1195.80 g/mol. Its IUPAC name is 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine.

Molecular Properties

• Compound Name: 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine
• PubChem CID: 158337126
• Molecular Formula: C57H71ClN22O6
• Molecular Weight: 1195.80 g/mol
• Exact Mass: 1194.56
• IUPAC Name: 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine
• SMILES: Cc1ccc2nc(Cl)n[n+]([O-])c2c1.Cc1ccc2nc(N)n[n+]([O-])c2c1.Cc1ccc2nc(NCCN(C)C)n[n+]([O-])c2c1.Cc1ccc2nc(NCCN3CCCCC3)n[n+]([O-])c2c1.Cc1ccc2nc(NCCN3CCOCC3)n[n+]([O-])c2c1
• InChI: InChI=1S/C15H21N5O.C14H19N5O2.C12H17N5O.C8H6ClN3O.C8H8N4O/c1-12-5-6-13-14(11-12)20(21)18-15(17-13)16-7-10-19-8-3-2-4-9-19;1-11-2-3-12-13(10-11)19(20)17-14(16-12)15-4-5-18-6-8-21-9-7-18;1-9-4-5-10-11(8-9)17(18)15-12(14-10)13-6-7-16(2)3;2*1-5-2-3-6-7(4-5)12(13)11-8(9)10-6/h5-6,11H,2-4,7-10H2,1H3,(H,16,17,18);2-3,10H,4-9H2,1H3,(H,15,16,17);4-5,8H,6-7H2,1-3H3,(H,13,14,15);2-4H,1H3;2-4H,1H3,(H2,9,10,11)
• InChIKey: GQSHYZOJUUBZAO-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 344.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.80
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine?

The IUPAC name of 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine (CID 158337126) is 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-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;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine?

The canonical SMILES for 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine is Cc1ccc2nc(Cl)n[n+]([O-])c2c1.Cc1ccc2nc(N)n[n+]([O-])c2c1.Cc1ccc2nc(NCCN(C)C)n[n+]([O-])c2c1.Cc1ccc2nc(NCCN3CCCCC3)n[n+]([O-])c2c1.Cc1ccc2nc(NCCN3CCOCC3)n[n+]([O-])c2c1.

What is the InChIKey of 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine?

The InChIKey is GQSHYZOJUUBZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.C14H19N5O2.C12H17N5O.C8H6ClN3O.C8H8N4O/c1-12-5-6-13-14(11-12)20(21)18-15(17-13)16-7-10-19-8-3-2-4-9-19;1-11-2-3-12-13(10-11)19(20)17-14(16-12)15-4-5-18-6-8-21-9-7-18;1-9-4-5-10-11(8-9)17(18)15-12(14-10)13-6-7-16(2)3;2*1-5-2-3-6-7(4-5)12(13)11-8(9)10-6/h5-6,11H,2-4,7-10H2,1H3,(H,16,17,18);2-3,10H,4-9H2,1H3,(H,15,16,17);4-5,8H,6-7H2,1-3H3,(H,13,14,15);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;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine?

3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine has a molecular weight of 1195.80 g/mol, XLogP of 3.71, 12 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine is sourced from PubChem (CID 158337126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).