(1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid

C31H24N6O12S3 — CID 5464715

About (1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid

(1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid (PubChem CID 5464715) has the molecular formula C31H24N6O12S3 and a molecular weight of 768.76 g/mol. Its IUPAC name is (1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: (1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
• PubChem CID: 5464715
• Molecular Formula: C31H24N6O12S3
• Molecular Weight: 768.76 g/mol
• Exact Mass: 768.06
• IUPAC Name: (1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
• SMILES: CC(=O)Nc1cc(S(=O)(=O)O)cc2c1C(=O)C=C(S(=O)(=O)O)/C2=N/Nc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)cc1
• InChI: InChI=1S/C31H24N6O12S3/c1-17(38)32-26-15-24(51(44,45)46)14-25-29(26)27(39)16-28(52(47,48)49)30(25)37-36-20-4-2-18(3-5-20)31(40)33-19-6-8-21(9-7-19)34-35-22-10-12-23(13-11-22)50(41,42)43/h2-16,36H,1H3,(H,32,38)(H,33,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b35-34+,37-30+
• InChIKey: NMMKVVALVMHTAL-GXYJOWHCSA-N
• XLogP: 4.59
• TPSA: 287.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.76
LogP ≤ 5	4.59
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': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?

The IUPAC name of (1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid (CID 5464715) is (1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for (1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?

The canonical SMILES for (1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid is CC(=O)Nc1cc(S(=O)(=O)O)cc2c1C(=O)C=C(S(=O)(=O)O)/C2=N/Nc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)cc1.

What is the InChIKey of (1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?

The InChIKey is NMMKVVALVMHTAL-GXYJOWHCSA-N. The full InChI is InChI=1S/C31H24N6O12S3/c1-17(38)32-26-15-24(51(44,45)46)14-25-29(26)27(39)16-28(52(47,48)49)30(25)37-36-20-4-2-18(3-5-20)31(40)33-19-6-8-21(9-7-19)34-35-22-10-12-23(13-11-22)50(41,42)43/h2-16,36H,1H3,(H,32,38)(H,33,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b35-34+,37-30+.

What are the key properties of (1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?

(1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid has a molecular weight of 768.76 g/mol, XLogP of 4.59, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 5464715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).