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

C26H18N4NaO8S2+ — CID 54598716

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

sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid (PubChem CID 54598716) has the molecular formula C26H18N4NaO8S2+ and a molecular weight of 601.57 g/mol. Its IUPAC name is sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
• PubChem CID: 54598716
• Molecular Formula: C26H18N4NaO8S2+
• Molecular Weight: 601.57 g/mol
• Exact Mass: 601.05
• IUPAC Name: sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
• SMILES: O=c1cc/c(=N/Nc2ccc(S(=O)(=O)O)c3ccccc23)c(=O)/c1=N\Nc1ccc(S(=O)(=O)O)c2ccccc12.[Na+]
• InChI: InChI=1S/C26H18N4O8S2.Na/c31-22-12-9-21(29-27-19-10-13-23(39(33,34)35)17-7-3-1-5-15(17)19)26(32)25(22)30-28-20-11-14-24(40(36,37)38)18-8-4-2-6-16(18)20;/h1-14,27-28H,(H,33,34,35)(H,36,37,38);/q;+1/b29-21-,30-25-
• InChIKey: CHLYOJHWAVDAMR-QPCNSSIFSA-N
• XLogP: -1.06
• TPSA: 191.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.57
LogP ≤ 5	-1.06
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 sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid?

The IUPAC name of sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid (CID 54598716) is sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid.

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

The canonical SMILES for sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid is O=c1cc/c(=N/Nc2ccc(S(=O)(=O)O)c3ccccc23)c(=O)/c1=N\Nc1ccc(S(=O)(=O)O)c2ccccc12.[Na+].

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

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

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

sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid has a molecular weight of 601.57 g/mol, XLogP of -1.06, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 54598716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).