calcium;3-chloro-6-ethyl-2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;3-chloro-6-ethyl-2-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate

C52H42CaCl2N6O12S2 — CID 136708695

About calcium;3-chloro-6-ethyl-2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;3-chloro-6-ethyl-2-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate

calcium;3-chloro-6-ethyl-2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;3-chloro-6-ethyl-2-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate (PubChem CID 136708695) has the molecular formula C52H42CaCl2N6O12S2 and a molecular weight of 1118.06 g/mol. Its IUPAC name is calcium;3-chloro-6-ethyl-2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;3-chloro-6-ethyl-2-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: calcium;3-chloro-6-ethyl-2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;3-chloro-6-ethyl-2-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate
• PubChem CID: 136708695
• Molecular Formula: C52H42CaCl2N6O12S2
• Molecular Weight: 1118.06 g/mol
• Exact Mass: 1116.13
• IUPAC Name: calcium;3-chloro-6-ethyl-2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;3-chloro-6-ethyl-2-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate
• SMILES: CCc1ccc(Cl)c(/N=N/c2c(O)c(C(=O)Nc3ccc(OC)cc3)cc3ccccc23)c1S(=O)(=O)O.CCc1ccc(Cl)c(/N=N/c2c([O-])c(C(=O)Nc3ccc(OC)cc3)cc3ccccc23)c1S(=O)(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C26H22ClN3O6S.Ca/c2*1-3-15-8-13-21(27)23(25(15)37(33,34)35)30-29-22-19-7-5-4-6-16(19)14-20(24(22)31)26(32)28-17-9-11-18(36-2)12-10-17;/h2*4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35);/q;;+2/p-2/b2*30-29+
• InChIKey: SEMDFRSTMWMUFE-QGVJMCCGSA-L
• XLogP: 12.01
• TPSA: 280.96 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	12.01
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of calcium;3-chloro-6-ethyl-2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;3-chloro-6-ethyl-2-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate?

The IUPAC name of calcium;3-chloro-6-ethyl-2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;3-chloro-6-ethyl-2-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate (CID 136708695) is calcium;3-chloro-6-ethyl-2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;3-chloro-6-ethyl-2-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate.

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

The canonical SMILES for calcium;3-chloro-6-ethyl-2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;3-chloro-6-ethyl-2-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate is CCc1ccc(Cl)c(/N=N/c2c(O)c(C(=O)Nc3ccc(OC)cc3)cc3ccccc23)c1S(=O)(=O)O.CCc1ccc(Cl)c(/N=N/c2c([O-])c(C(=O)Nc3ccc(OC)cc3)cc3ccccc23)c1S(=O)(=O)[O-].[Ca+2].

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

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

calcium;3-chloro-6-ethyl-2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;3-chloro-6-ethyl-2-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate has a molecular weight of 1118.06 g/mol, XLogP of 12.01, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;3-chloro-6-ethyl-2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;3-chloro-6-ethyl-2-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate is sourced from PubChem (CID 136708695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).