4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid

C26H18N4O8S2 — CID 138395874

About 4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid

4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid (PubChem CID 138395874) has the molecular formula C26H18N4O8S2 and a molecular weight of 578.58 g/mol. Its IUPAC name is 4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
• PubChem CID: 138395874
• Molecular Formula: C26H18N4O8S2
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.06
• IUPAC Name: 4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
• SMILES: O=c1cc/c(=N/Nc2cccc3ccc(S(=O)(=O)O)cc23)c(=O)/c1=N\Nc1ccc(S(=O)(=O)O)c2ccccc12
• InChI: InChI=1S/C26H18N4O8S2/c31-23-12-10-22(29-27-20-7-3-4-15-8-9-16(14-19(15)20)39(33,34)35)26(32)25(23)30-28-21-11-13-24(40(36,37)38)18-6-2-1-5-17(18)21/h1-14,27-28H,(H,33,34,35)(H,36,37,38)/b29-22-,30-25-
• InChIKey: HLMNXSYQCUHIBI-FUNKXNGNSA-N
• XLogP: 1.94
• TPSA: 191.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid?

The IUPAC name of 4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid (CID 138395874) is 4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid is O=c1cc/c(=N/Nc2cccc3ccc(S(=O)(=O)O)cc23)c(=O)/c1=N\Nc1ccc(S(=O)(=O)O)c2ccccc12.

What is the InChIKey of 4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid?

The InChIKey is HLMNXSYQCUHIBI-FUNKXNGNSA-N. The full InChI is InChI=1S/C26H18N4O8S2/c31-23-12-10-22(29-27-20-7-3-4-15-8-9-16(14-19(15)20)39(33,34)35)26(32)25(23)30-28-21-11-13-24(40(36,37)38)18-6-2-1-5-17(18)21/h1-14,27-28H,(H,33,34,35)(H,36,37,38)/b29-22-,30-25-.

What are the key properties of 4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid?

4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid has a molecular weight of 578.58 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 138395874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).