5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid

C24H18N6O18S3 — CID 58892216

About 5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid

5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid (PubChem CID 58892216) has the molecular formula C24H18N6O18S3 and a molecular weight of 774.63 g/mol. Its IUPAC name is 5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid
• PubChem CID: 58892216
• Molecular Formula: C24H18N6O18S3
• Molecular Weight: 774.63 g/mol
• Exact Mass: 773.98
• IUPAC Name: 5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid
• SMILES: O=C(O)c1cc(Nc2nc(Nc3cc(C(=O)O)c(O)c(S(=O)(=O)O)c3)nc(Nc3cc(C(=O)O)c(O)c(S(=O)(=O)O)c3)n2)cc(SOOO)c1O
• InChI: InChI=1S/C24H18N6O18S3/c31-16-10(19(34)35)1-7(4-13(16)49-48-47-40)25-22-28-23(26-8-2-11(20(36)37)17(32)14(5-8)50(41,42)43)30-24(29-22)27-9-3-12(21(38)39)18(33)15(6-9)51(44,45)46/h1-6,31-33,40H,(H,34,35)(H,36,37)(H,38,39)(H,41,42,43)(H,44,45,46)(H3,25,26,27,28,29,30)
• InChIKey: YBPJUKXGHIDXPX-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 394.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.63
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid?

The IUPAC name of 5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid (CID 58892216) is 5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid.

What is the SMILES notation for 5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid?

The canonical SMILES for 5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid is O=C(O)c1cc(Nc2nc(Nc3cc(C(=O)O)c(O)c(S(=O)(=O)O)c3)nc(Nc3cc(C(=O)O)c(O)c(S(=O)(=O)O)c3)n2)cc(SOOO)c1O.

What is the InChIKey of 5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid?

The InChIKey is YBPJUKXGHIDXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O18S3/c31-16-10(19(34)35)1-7(4-13(16)49-48-47-40)25-22-28-23(26-8-2-11(20(36)37)17(32)14(5-8)50(41,42)43)30-24(29-22)27-9-3-12(21(38)39)18(33)15(6-9)51(44,45)46/h1-6,31-33,40H,(H,34,35)(H,36,37)(H,38,39)(H,41,42,43)(H,44,45,46)(H3,25,26,27,28,29,30).

What are the key properties of 5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid?

5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid has a molecular weight of 774.63 g/mol, XLogP of 2.24, 14 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4,6-bis(3-carboxy-4-hydroxy-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-3-(trioxidanylsulfanyl)benzoic acid is sourced from PubChem (CID 58892216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).