calcium;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate

C52H42CaCl2N6O12S2 — CID 136708751

About calcium;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate

calcium;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate (PubChem CID 136708751) has the molecular formula C52H42CaCl2N6O12S2 and a molecular weight of 1118.06 g/mol. Its IUPAC name is calcium;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

Molecular Properties

• Compound Name: calcium;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• PubChem CID: 136708751
• Molecular Formula: C52H42CaCl2N6O12S2
• Molecular Weight: 1118.06 g/mol
• Exact Mass: 1116.13
• IUPAC Name: calcium;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• SMILES: CCOc1cccc(/N=C(\[O-])c2cc3ccccc3c(/N=N/c3cc(C)c(Cl)cc3S(=O)(=O)O)c2[O-])c1.CCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(C)c(Cl)cc3S(=O)(=O)O)c2O)c1.[Ca+2]
• InChI: InChI=1S/2C26H22ClN3O6S.Ca/c2*1-3-36-18-9-6-8-17(13-18)28-26(32)20-12-16-7-4-5-10-19(16)24(25(20)31)30-29-22-11-15(2)21(27)14-23(22)37(33,34)35;/h2*4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35);/q;;+2/p-2/b2*30-29+
• InChIKey: XCZXZRXPEKITKK-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;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The IUPAC name of calcium;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate (CID 136708751) is calcium;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

What is the SMILES notation for calcium;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The canonical SMILES for calcium;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate is CCOc1cccc(/N=C(\[O-])c2cc3ccccc3c(/N=N/c3cc(C)c(Cl)cc3S(=O)(=O)O)c2[O-])c1.CCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(C)c(Cl)cc3S(=O)(=O)O)c2O)c1.[Ca+2].

What is the InChIKey of calcium;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The InChIKey is XCZXZRXPEKITKK-QGVJMCCGSA-L. The full InChI is InChI=1S/2C26H22ClN3O6S.Ca/c2*1-3-36-18-9-6-8-17(13-18)28-26(32)20-12-16-7-4-5-10-19(16)24(25(20)31)30-29-22-11-15(2)21(27)14-23(22)37(33,34)35;/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;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

calcium;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-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;5-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate is sourced from PubChem (CID 136708751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).