calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate

C52H42CaCl2N6O12S2 — CID 136708716

About calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate

calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate (PubChem CID 136708716) has the molecular formula C52H42CaCl2N6O12S2 and a molecular weight of 1118.06 g/mol. Its IUPAC name is calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

Molecular Properties

• Compound Name: calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• PubChem CID: 136708716
• Molecular Formula: C52H42CaCl2N6O12S2
• Molecular Weight: 1118.06 g/mol
• Exact Mass: 1116.13
• IUPAC Name: calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• SMILES: CCOc1ccccc1/N=C(\[O-])c1cc2ccccc2c(/N=N/c2ccc(S(=O)(=O)O)c(C)c2Cl)c1[O-].CCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc(S(=O)(=O)O)c(C)c2Cl)c1O.[Ca+2]
• InChI: InChI=1S/2C26H22ClN3O6S.Ca/c2*1-3-36-21-11-7-6-10-19(21)28-26(32)18-14-16-8-4-5-9-17(16)24(25(18)31)30-29-20-12-13-22(37(33,34)35)15(2)23(20)27;/h2*4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35);/q;;+2/p-2/b2*30-29+
• InChIKey: ZDZKZOSCOCWIOV-QGVJMCCGSA-L
• XLogP: 11.81
• TPSA: 284.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.06
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The IUPAC name of calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate (CID 136708716) is calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

What is the SMILES notation for calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The canonical SMILES for calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate is CCOc1ccccc1/N=C(\[O-])c1cc2ccccc2c(/N=N/c2ccc(S(=O)(=O)O)c(C)c2Cl)c1[O-].CCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc(S(=O)(=O)O)c(C)c2Cl)c1O.[Ca+2].

What is the InChIKey of calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The InChIKey is ZDZKZOSCOCWIOV-QGVJMCCGSA-L. The full InChI is InChI=1S/2C26H22ClN3O6S.Ca/c2*1-3-36-21-11-7-6-10-19(21)28-26(32)18-14-16-8-4-5-9-17(16)24(25(18)31)30-29-20-12-13-22(37(33,34)35)15(2)23(20)27;/h2*4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35);/q;;+2/p-2/b2*30-29+;.

What are the key properties of calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate has a molecular weight of 1118.06 g/mol, XLogP of 11.81, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate is sourced from PubChem (CID 136708716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).