5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C34H24N4O8S2 — CID 6305577

About 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 6305577) has the molecular formula C34H24N4O8S2 and a molecular weight of 680.72 g/mol. Its IUPAC name is 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 6305577
• Molecular Formula: C34H24N4O8S2
• Molecular Weight: 680.72 g/mol
• Exact Mass: 680.10
• IUPAC Name: 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: O=C1C=Cc2ccccc2/C1=N/Nc1ccc(/C=C/c2ccc(N/N=C3/C(=O)C=Cc4ccccc43)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C34H24N4O8S2/c39-29-17-13-21-5-1-3-7-27(21)33(29)37-35-25-15-11-23(31(19-25)47(41,42)43)9-10-24-12-16-26(20-32(24)48(44,45)46)36-38-34-28-8-4-2-6-22(28)14-18-30(34)40/h1-20,35-36H,(H,41,42,43)(H,44,45,46)/b10-9+,37-33-,38-34+
• InChIKey: PFZKMPKAXAKHKQ-XKEHGTJYSA-N
• XLogP: 5.17
• TPSA: 191.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.72
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 6305577) is 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=C1C=Cc2ccccc2/C1=N/Nc1ccc(/C=C/c2ccc(N/N=C3/C(=O)C=Cc4ccccc43)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.

What is the InChIKey of 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is PFZKMPKAXAKHKQ-XKEHGTJYSA-N. The full InChI is InChI=1S/C34H24N4O8S2/c39-29-17-13-21-5-1-3-7-27(21)33(29)37-35-25-15-11-23(31(19-25)47(41,42)43)9-10-24-12-16-26(20-32(24)48(44,45)46)36-38-34-28-8-4-2-6-22(28)14-18-30(34)40/h1-20,35-36H,(H,41,42,43)(H,44,45,46)/b10-9+,37-33-,38-34+.

What are the key properties of 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 680.72 g/mol, XLogP of 5.17, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[(E)-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 6305577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).