5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid

C29H26N8O13S2 — CID 59676339

About 5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid

5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid (PubChem CID 59676339) has the molecular formula C29H26N8O13S2 and a molecular weight of 758.70 g/mol. Its IUPAC name is 5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid
• PubChem CID: 59676339
• Molecular Formula: C29H26N8O13S2
• Molecular Weight: 758.70 g/mol
• Exact Mass: 758.11
• IUPAC Name: 5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid
• SMILES: COc1cc(S(=O)(=O)O)c(C)cc1NC(=O)C(/N=N/c1ccc(NC(=O)c2ccc(/N=N/C3C(=O)NC(=O)NC3=O)cc2)cc1S(=O)(=O)O)C(C)=O
• InChI: InChI=1S/C29H26N8O13S2/c1-13-10-19(20(50-3)12-21(13)51(44,45)46)31-26(40)23(14(2)38)36-35-18-9-8-17(11-22(18)52(47,48)49)30-25(39)15-4-6-16(7-5-15)34-37-24-27(41)32-29(43)33-28(24)42/h4-12,23-24H,1-3H3,(H,30,39)(H,31,40)(H,44,45,46)(H,47,48,49)(H2,32,33,41,42,43)/b36-35+,37-34+
• InChIKey: WGOSKSQHRFYBPP-IALZAULJSA-N
• XLogP: 2.25
• TPSA: 317.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.70
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid?

The IUPAC name of 5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid (CID 59676339) is 5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid.

What is the SMILES notation for 5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid?

The canonical SMILES for 5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid is COc1cc(S(=O)(=O)O)c(C)cc1NC(=O)C(/N=N/c1ccc(NC(=O)c2ccc(/N=N/C3C(=O)NC(=O)NC3=O)cc2)cc1S(=O)(=O)O)C(C)=O.

What is the InChIKey of 5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid?

The InChIKey is WGOSKSQHRFYBPP-IALZAULJSA-N. The full InChI is InChI=1S/C29H26N8O13S2/c1-13-10-19(20(50-3)12-21(13)51(44,45)46)31-26(40)23(14(2)38)36-35-18-9-8-17(11-22(18)52(47,48)49)30-25(39)15-4-6-16(7-5-15)34-37-24-27(41)32-29(43)33-28(24)42/h4-12,23-24H,1-3H3,(H,30,39)(H,31,40)(H,44,45,46)(H,47,48,49)(H2,32,33,41,42,43)/b36-35+,37-34+.

What are the key properties of 5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid?

5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid has a molecular weight of 758.70 g/mol, XLogP of 2.25, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-2-methyl-4-[[3-oxo-2-[[2-sulfo-4-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]butanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 59676339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).