(3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C27H19N5O8S — CID 54695570

About (3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid

(3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 54695570) has the molecular formula C27H19N5O8S and a molecular weight of 573.54 g/mol. Its IUPAC name is (3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: (3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid
• PubChem CID: 54695570
• Molecular Formula: C27H19N5O8S
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.10
• IUPAC Name: (3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid
• SMILES: Nc1ccc2c(c1)C(=O)/C(=N/Nc1ccc(N/N=C3\C=CC(=O)C(C(=O)O)=C3O)c3ccccc13)C(S(=O)(=O)O)=C2
• InChI: InChI=1S/C27H19N5O8S/c28-14-6-5-13-11-22(41(38,39)40)24(25(34)17(13)12-14)32-30-19-8-7-18(15-3-1-2-4-16(15)19)29-31-20-9-10-21(33)23(26(20)35)27(36)37/h1-12,29-30,35H,28H2,(H,36,37)(H,38,39,40)/b31-20+,32-24+
• InChIKey: OTYMNGYRQYFOJV-PIQPAFHPSA-N
• XLogP: 3.12
• TPSA: 220.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The IUPAC name of (3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 54695570) is (3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

What is the SMILES notation for (3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The canonical SMILES for (3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid is Nc1ccc2c(c1)C(=O)/C(=N/Nc1ccc(N/N=C3\C=CC(=O)C(C(=O)O)=C3O)c3ccccc13)C(S(=O)(=O)O)=C2.

What is the InChIKey of (3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The InChIKey is OTYMNGYRQYFOJV-PIQPAFHPSA-N. The full InChI is InChI=1S/C27H19N5O8S/c28-14-6-5-13-11-22(41(38,39)40)24(25(34)17(13)12-14)32-30-19-8-7-18(15-3-1-2-4-16(15)19)29-31-20-9-10-21(33)23(26(20)35)27(36)37/h1-12,29-30,35H,28H2,(H,36,37)(H,38,39,40)/b31-20+,32-24+.

What are the key properties of (3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

(3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 573.54 g/mol, XLogP of 3.12, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]hydrazinylidene]-2-hydroxy-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 54695570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).