6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid

C31H22N6O7S — CID 58716243

About 6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid

6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid (PubChem CID 58716243) has the molecular formula C31H22N6O7S and a molecular weight of 622.62 g/mol. Its IUPAC name is 6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
• PubChem CID: 58716243
• Molecular Formula: C31H22N6O7S
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.13
• IUPAC Name: 6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2cc(Nc3nc(Nc4cccc(S(=O)(=O)O)c4)nc(Nc4ccc5cc(C(=O)O)ccc5c4)n3)ccc2c1
• InChI: InChI=1S/C31H22N6O7S/c38-27(39)21-6-4-19-14-24(10-8-17(19)12-21)33-30-35-29(32-23-2-1-3-26(16-23)45(42,43)44)36-31(37-30)34-25-11-9-18-13-22(28(40)41)7-5-20(18)15-25/h1-16H,(H,38,39)(H,40,41)(H,42,43,44)(H3,32,33,34,35,36,37)
• InChIKey: DIVACWZKVBDZPB-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 203.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid?

The IUPAC name of 6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid (CID 58716243) is 6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid.

What is the SMILES notation for 6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid?

The canonical SMILES for 6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(Nc3nc(Nc4cccc(S(=O)(=O)O)c4)nc(Nc4ccc5cc(C(=O)O)ccc5c4)n3)ccc2c1.

What is the InChIKey of 6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid?

The InChIKey is DIVACWZKVBDZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N6O7S/c38-27(39)21-6-4-19-14-24(10-8-17(19)12-21)33-30-35-29(32-23-2-1-3-26(16-23)45(42,43)44)36-31(37-30)34-25-11-9-18-13-22(28(40)41)7-5-20(18)15-25/h1-16H,(H,38,39)(H,40,41)(H,42,43,44)(H3,32,33,34,35,36,37).

What are the key properties of 6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid?

6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid has a molecular weight of 622.62 g/mol, XLogP of 6.05, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 58716243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).