5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C32H22N6O8S2 — CID 16728316

About 5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 16728316) has the molecular formula C32H22N6O8S2 and a molecular weight of 682.70 g/mol. Its IUPAC name is 5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 16728316
• Molecular Formula: C32H22N6O8S2
• Molecular Weight: 682.70 g/mol
• Exact Mass: 682.09
• IUPAC Name: 5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: O=C1/C(=N\Nc2ccc(/C=C/c3ccc(N/N=C4/C=Cc5cccnc5C4=O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C=Cc2cccnc21
• InChI: InChI=1S/C32H22N6O8S2/c39-31-25(13-9-21-3-1-15-33-29(21)31)37-35-23-11-7-19(27(17-23)47(41,42)43)5-6-20-8-12-24(18-28(20)48(44,45)46)36-38-26-14-10-22-4-2-16-34-30(22)32(26)40/h1-18,35-36H,(H,41,42,43)(H,44,45,46)/b6-5+,37-25-,38-26-
• InChIKey: HGJMQPMHFCDIRH-HZUGNXFESA-N
• XLogP: 4.50
• TPSA: 217.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.70
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 16728316) is 5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=C1/C(=N\Nc2ccc(/C=C/c3ccc(N/N=C4/C=Cc5cccnc5C4=O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C=Cc2cccnc21.

What is the InChIKey of 5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is HGJMQPMHFCDIRH-HZUGNXFESA-N. The full InChI is InChI=1S/C32H22N6O8S2/c39-31-25(13-9-21-3-1-15-33-29(21)31)37-35-23-11-7-19(27(17-23)47(41,42)43)5-6-20-8-12-24(18-28(20)48(44,45)46)36-38-26-14-10-22-4-2-16-34-30(22)32(26)40/h1-18,35-36H,(H,41,42,43)(H,44,45,46)/b6-5+,37-25-,38-26-.

What are the key properties of 5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 682.70 g/mol, XLogP of 4.50, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(8-oxoquinolin-7-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 16728316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).