3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid

C15H15N7O6S2 — CID 59787554

About 3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid

3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 59787554) has the molecular formula C15H15N7O6S2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid
• PubChem CID: 59787554
• Molecular Formula: C15H15N7O6S2
• Molecular Weight: 453.46 g/mol
• Exact Mass: 453.05
• IUPAC Name: 3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid
• SMILES: Nc1cccc(Nc2nc(N)nc(Nc3cc(S(=O)(=O)O)ccc3SOOO)n2)c1
• InChI: InChI=1S/C15H15N7O6S2/c16-8-2-1-3-9(6-8)18-14-20-13(17)21-15(22-14)19-11-7-10(30(24,25)26)4-5-12(11)29-28-27-23/h1-7,23H,16H2,(H,24,25,26)(H4,17,18,19,20,21,22)
• InChIKey: XHOAJCRPDUCCAC-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 207.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The IUPAC name of 3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid (CID 59787554) is 3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

What is the SMILES notation for 3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The canonical SMILES for 3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid is Nc1cccc(Nc2nc(N)nc(Nc3cc(S(=O)(=O)O)ccc3SOOO)n2)c1.

What is the InChIKey of 3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The InChIKey is XHOAJCRPDUCCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O6S2/c16-8-2-1-3-9(6-8)18-14-20-13(17)21-15(22-14)19-11-7-10(30(24,25)26)4-5-12(11)29-28-27-23/h1-7,23H,16H2,(H,24,25,26)(H4,17,18,19,20,21,22).

What are the key properties of 3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 453.46 g/mol, XLogP of 2.20, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-6-(3-aminoanilino)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 59787554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).