1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid

C33H28N10O6S — CID 87648857

About 1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 87648857) has the molecular formula C33H28N10O6S and a molecular weight of 692.72 g/mol. Its IUPAC name is 1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
• PubChem CID: 87648857
• Molecular Formula: C33H28N10O6S
• Molecular Weight: 692.72 g/mol
• Exact Mass: 692.19
• IUPAC Name: 1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
• SMILES: C=C(C)C(=O)Nc1cccc(Nc2nc(NN)nc(Nc3cccc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c3)n2)c1
• InChI: InChI=1S/C33H28N10O6S/c1-16(2)30(46)37-18-8-6-10-20(14-18)39-32-40-31(41-33(42-32)43-35)38-19-9-5-7-17(13-19)36-23-15-24(50(47,48)49)27(34)26-25(23)28(44)21-11-3-4-12-22(21)29(26)45/h3-15,36H,1,34-35H2,2H3,(H,37,46)(H,47,48,49)(H3,38,39,40,41,42,43)
• InChIKey: ROIOVRRGKHYGGJ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 256.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.72
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid?

The IUPAC name of 1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 87648857) is 1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid.

What is the SMILES notation for 1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid?

The canonical SMILES for 1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid is C=C(C)C(=O)Nc1cccc(Nc2nc(NN)nc(Nc3cccc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c3)n2)c1.

What is the InChIKey of 1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid?

The InChIKey is ROIOVRRGKHYGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N10O6S/c1-16(2)30(46)37-18-8-6-10-20(14-18)39-32-40-31(41-33(42-32)43-35)38-19-9-5-7-17(13-19)36-23-15-24(50(47,48)49)27(34)26-25(23)28(44)21-11-3-4-12-22(21)29(26)45/h3-15,36H,1,34-35H2,2H3,(H,37,46)(H,47,48,49)(H3,38,39,40,41,42,43).

What are the key properties of 1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid?

1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 692.72 g/mol, XLogP of 4.51, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 87648857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).