calcium;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate

C52H42CaCl2N6O12S2 — CID 136708622

About calcium;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate

calcium;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate (PubChem CID 136708622) has the molecular formula C52H42CaCl2N6O12S2 and a molecular weight of 1118.06 g/mol. Its IUPAC name is calcium;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

Molecular Properties

• Compound Name: calcium;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• PubChem CID: 136708622
• Molecular Formula: C52H42CaCl2N6O12S2
• Molecular Weight: 1118.06 g/mol
• Exact Mass: 1116.13
• IUPAC Name: calcium;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• SMILES: CCc1ccc(Cl)c(S(=O)(=O)O)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2OC)cc2ccccc12.CCc1ccc(Cl)c(S(=O)(=O)O)c1/N=N/c1c([O-])c(/C([O-])=N/c2ccccc2OC)cc2ccccc12.[Ca+2]
• InChI: InChI=1S/2C26H22ClN3O6S.Ca/c2*1-3-15-12-13-19(27)25(37(33,34)35)22(15)29-30-23-17-9-5-4-8-16(17)14-18(24(23)31)26(32)28-20-10-6-7-11-21(20)36-2;/h2*4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35);/q;;+2/p-2/b2*30-29+
• InChIKey: RHUNKGIJXLUUPU-QGVJMCCGSA-L
• XLogP: 11.54
• 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	11.54
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;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The IUPAC name of calcium;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate (CID 136708622) is calcium;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

What is the SMILES notation for calcium;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The canonical SMILES for calcium;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate is CCc1ccc(Cl)c(S(=O)(=O)O)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2OC)cc2ccccc12.CCc1ccc(Cl)c(S(=O)(=O)O)c1/N=N/c1c([O-])c(/C([O-])=N/c2ccccc2OC)cc2ccccc12.[Ca+2].

What is the InChIKey of calcium;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

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

calcium;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate has a molecular weight of 1118.06 g/mol, XLogP of 11.54, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;6-chloro-3-ethyl-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-6-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate is sourced from PubChem (CID 136708622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).