calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate)

C36H30CaN6O12S2+2 — CID 136855786

About calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate)

calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate) (PubChem CID 136855786) has the molecular formula C36H30CaN6O12S2+2 and a molecular weight of 842.88 g/mol. Its IUPAC name is calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate).

Molecular Properties

• Compound Name: calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate)
• PubChem CID: 136855786
• Molecular Formula: C36H30CaN6O12S2+2
• Molecular Weight: 842.88 g/mol
• Exact Mass: 842.10
• IUPAC Name: calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate)
• SMILES: CCc1ccc([N+](=O)O)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3ccccc23)c1.CCc1ccc([N+](=O)O)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3ccccc23)c1.[Ca+2]
• InChI: InChI=1S/2C18H15N3O6S.Ca/c2*1-2-11-7-8-15(21(23)24)14(9-11)19-20-17-13-6-4-3-5-12(13)10-16(18(17)22)28(25,26)27;/h2*3-10H,2H2,1H3,(H2-,19,22,23,24,25,26,27);/q;;+2
• InChIKey: XDIZAJWZLGAOCN-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 284.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.88
LogP ≤ 5	8.07
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(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate)?

The IUPAC name of calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate) (CID 136855786) is calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate).

What is the SMILES notation for calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate)?

The canonical SMILES for calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate) is CCc1ccc([N+](=O)O)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3ccccc23)c1.CCc1ccc([N+](=O)O)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3ccccc23)c1.[Ca+2].

What is the InChIKey of calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate)?

The InChIKey is XDIZAJWZLGAOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15N3O6S.Ca/c2*1-2-11-7-8-15(21(23)24)14(9-11)19-20-17-13-6-4-3-5-12(13)10-16(18(17)22)28(25,26)27;/h2*3-10H,2H2,1H3,(H2-,19,22,23,24,25,26,27);/q;;+2.

What are the key properties of calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate)?

calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate) has a molecular weight of 842.88 g/mol, XLogP of 8.07, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate) is sourced from PubChem (CID 136855786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).