2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C29H20ClN7O8S2 — CID 123823277

About 2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 123823277) has the molecular formula C29H20ClN7O8S2 and a molecular weight of 694.11 g/mol. Its IUPAC name is 2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 123823277
• Molecular Formula: C29H20ClN7O8S2
• Molecular Weight: 694.11 g/mol
• Exact Mass: 693.05
• IUPAC Name: 2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: Nc1ccc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)O)n3)cc2S(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C29H20ClN7O8S2/c30-27-35-28(37-29(36-27)34-18-7-3-4-8-21(18)46(40,41)42)32-14-9-11-19(22(13-14)47(43,44)45)33-20-12-10-17(31)23-24(20)26(39)16-6-2-1-5-15(16)25(23)38/h1-13,33H,31H2,(H,40,41,42)(H,43,44,45)(H2,32,34,35,36,37)
• InChIKey: DYPVYRZXCCZCFN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 243.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.11
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 123823277) is 2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is Nc1ccc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)O)n3)cc2S(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of 2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is DYPVYRZXCCZCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN7O8S2/c30-27-35-28(37-29(36-27)34-18-7-3-4-8-21(18)46(40,41)42)32-14-9-11-19(22(13-14)47(43,44)45)33-20-12-10-17(31)23-24(20)26(39)16-6-2-1-5-15(16)25(23)38/h1-13,33H,31H2,(H,40,41,42)(H,43,44,45)(H2,32,34,35,36,37).

What are the key properties of 2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 694.11 g/mol, XLogP of 4.61, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 123823277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).