calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate)

C34H26CaN6O12S2+2 — CID 136855706

About calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate)

calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate) (PubChem CID 136855706) has the molecular formula C34H26CaN6O12S2+2 and a molecular weight of 814.82 g/mol. Its IUPAC name is calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate).

Molecular Properties

• Compound Name: calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate)
• PubChem CID: 136855706
• Molecular Formula: C34H26CaN6O12S2+2
• Molecular Weight: 814.82 g/mol
• Exact Mass: 814.07
• IUPAC Name: calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate)
• SMILES: Cc1ccc(/N=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c([N+](=O)O)c1.Cc1ccc(/N=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c([N+](=O)O)c1.[Ca+2]
• InChI: InChI=1S/2C17H13N3O6S.Ca/c2*1-10-6-7-13(14(8-10)20(22)23)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)27(24,25)26;/h2*2-9H,1H3,(H2-,18,21,22,23,24,25,26);/q;;+2
• InChIKey: DKHOEKXJAPPIGX-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 284.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.82
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate)?

The IUPAC name of calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate) (CID 136855706) is calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate).

What is the SMILES notation for calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate)?

The canonical SMILES for calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate) is Cc1ccc(/N=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c([N+](=O)O)c1.Cc1ccc(/N=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c([N+](=O)O)c1.[Ca+2].

What is the InChIKey of calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate)?

The InChIKey is DKHOEKXJAPPIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13N3O6S.Ca/c2*1-10-6-7-13(14(8-10)20(22)23)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)27(24,25)26;/h2*2-9H,1H3,(H2-,18,21,22,23,24,25,26);/q;;+2.

What are the key properties of calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate)?

calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate) has a molecular weight of 814.82 g/mol, XLogP of 7.57, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate) is sourced from PubChem (CID 136855706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).