2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid

C15H19N7O10S2 — CID 59787568

About 2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid

2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid (PubChem CID 59787568) has the molecular formula C15H19N7O10S2 and a molecular weight of 521.49 g/mol. Its IUPAC name is 2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid
• PubChem CID: 59787568
• Molecular Formula: C15H19N7O10S2
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.06
• IUPAC Name: 2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid
• SMILES: C=C(OO)N(CC(=O)O)c1nc(NCCN)nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)n1
• InChI: InChI=1S/C15H19N7O10S2/c1-8(30-25)22(7-12(23)24)15-20-13(17-5-4-16)19-14(21-15)18-10-6-9(34(27,28)29)2-3-11(10)33-32-31-26/h2-3,6,25-26H,1,4-5,7,16H2,(H,23,24)(H,27,28,29)(H2,17,18,19,20,21)
• InChIKey: VIQYLFQLBJQKPP-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 251.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid?

The IUPAC name of 2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid (CID 59787568) is 2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid.

What is the SMILES notation for 2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid?

The canonical SMILES for 2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid is C=C(OO)N(CC(=O)O)c1nc(NCCN)nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)n1.

What is the InChIKey of 2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid?

The InChIKey is VIQYLFQLBJQKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O10S2/c1-8(30-25)22(7-12(23)24)15-20-13(17-5-4-16)19-14(21-15)18-10-6-9(34(27,28)29)2-3-11(10)33-32-31-26/h2-3,6,25-26H,1,4-5,7,16H2,(H,23,24)(H,27,28,29)(H2,17,18,19,20,21).

What are the key properties of 2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid?

2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid has a molecular weight of 521.49 g/mol, XLogP of 0.51, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid is sourced from PubChem (CID 59787568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).