3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid

C35H36N12O9S2 — CID 58759166

About 3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid

3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 58759166) has the molecular formula C35H36N12O9S2 and a molecular weight of 832.88 g/mol. Its IUPAC name is 3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 58759166
• Molecular Formula: C35H36N12O9S2
• Molecular Weight: 832.88 g/mol
• Exact Mass: 832.22
• IUPAC Name: 3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid
• SMILES: COCNc1cc(Nc2nc(Nc3ccc(/N=N/c4cccc(SOOO)c4)c(NC(C)=O)c3)nc(N3CCOCC3)n2)ccc1/N=N/c1cccc(S(=O)(=O)O)c1
• InChI: InChI=1S/C35H36N12O9S2/c1-22(48)37-32-20-24(10-12-30(32)46-43-25-5-3-7-27(17-25)57-56-55-49)39-34-40-33(41-35(42-34)47-13-15-54-16-14-47)38-23-9-11-29(31(19-23)36-21-53-2)45-44-26-6-4-8-28(18-26)58(50,51)52/h3-12,17-20,36,49H,13-16,21H2,1-2H3,(H,37,48)(H,50,51,52)(H2,38,39,40,41,42)/b45-44+,46-43+
• InChIKey: XWIDVCMHKKUZRK-ZDCXGXRMSA-N
• XLogP: 7.68
• TPSA: 268.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	832.88
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid (CID 58759166) is 3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid is COCNc1cc(Nc2nc(Nc3ccc(/N=N/c4cccc(SOOO)c4)c(NC(C)=O)c3)nc(N3CCOCC3)n2)ccc1/N=N/c1cccc(S(=O)(=O)O)c1.

What is the InChIKey of 3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is XWIDVCMHKKUZRK-ZDCXGXRMSA-N. The full InChI is InChI=1S/C35H36N12O9S2/c1-22(48)37-32-20-24(10-12-30(32)46-43-25-5-3-7-27(17-25)57-56-55-49)39-34-40-33(41-35(42-34)47-13-15-54-16-14-47)38-23-9-11-29(31(19-23)36-21-53-2)45-44-26-6-4-8-28(18-26)58(50,51)52/h3-12,17-20,36,49H,13-16,21H2,1-2H3,(H,37,48)(H,50,51,52)(H2,38,39,40,41,42)/b45-44+,46-43+.

What are the key properties of 3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid?

3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 832.88 g/mol, XLogP of 7.68, 17 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[3-acetamido-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 58759166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).