5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid

C36H26N4O12S2 — CID 23312852

About 5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid

5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid (PubChem CID 23312852) has the molecular formula C36H26N4O12S2 and a molecular weight of 770.75 g/mol. Its IUPAC name is 5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
• PubChem CID: 23312852
• Molecular Formula: C36H26N4O12S2
• Molecular Weight: 770.75 g/mol
• Exact Mass: 770.10
• IUPAC Name: 5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
• SMILES: O=C(Nc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)ccc3c2O)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)ccc3c2O)cc1
• InChI: InChI=1S/C36H26N4O12S2/c41-31-27-13-11-25(53(47,48)49)17-21(27)5-15-29(31)39-33(43)19-1-7-23(8-2-19)37-35(45)36(46)38-24-9-3-20(4-10-24)34(44)40-30-16-6-22-18-26(54(50,51)52)12-14-28(22)32(30)42/h1-18,41-42H,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,47,48,49)(H,50,51,52)
• InChIKey: MWQHGYMMUVTEBF-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 265.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.75
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid?

The IUPAC name of 5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid (CID 23312852) is 5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid?

The canonical SMILES for 5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid is O=C(Nc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)ccc3c2O)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)ccc3c2O)cc1.

What is the InChIKey of 5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid?

The InChIKey is MWQHGYMMUVTEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O12S2/c41-31-27-13-11-25(53(47,48)49)17-21(27)5-15-29(31)39-33(43)19-1-7-23(8-2-19)37-35(45)36(46)38-24-9-3-20(4-10-24)34(44)40-30-16-6-22-18-26(54(50,51)52)12-14-28(22)32(30)42/h1-18,41-42H,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,47,48,49)(H,50,51,52).

What are the key properties of 5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid?

5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid has a molecular weight of 770.75 g/mol, XLogP of 4.98, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 23312852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).