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

C52H42CaCl2N6O12S2 — CID 136708698

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

calcium;4-chloro-2-ethyl-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-chloro-2-ethyl-3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate (PubChem CID 136708698) has the molecular formula C52H42CaCl2N6O12S2 and a molecular weight of 1118.06 g/mol. Its IUPAC name is calcium;4-chloro-2-ethyl-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-chloro-2-ethyl-3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: calcium;4-chloro-2-ethyl-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-chloro-2-ethyl-3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate
• PubChem CID: 136708698
• Molecular Formula: C52H42CaCl2N6O12S2
• Molecular Weight: 1118.06 g/mol
• Exact Mass: 1116.13
• IUPAC Name: calcium;4-chloro-2-ethyl-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-chloro-2-ethyl-3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate
• SMILES: CCc1c(S(=O)(=O)O)ccc(Cl)c1/N=N/c1c(O)c(C(=O)Nc2ccc(OC)cc2)cc2ccccc12.CCc1c(S(=O)(=O)[O-])ccc(Cl)c1/N=N/c1c([O-])c(C(=O)Nc2ccc(OC)cc2)cc2ccccc12.[Ca+2]
• InChI: InChI=1S/2C26H22ClN3O6S.Ca/c2*1-3-18-22(37(33,34)35)13-12-21(27)23(18)29-30-24-19-7-5-4-6-15(19)14-20(25(24)31)26(32)28-16-8-10-17(36-2)11-9-16;/h2*4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35);/q;;+2/p-2/b2*30-29+
• InChIKey: LAMXIZQOAABKKN-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;4-chloro-2-ethyl-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-chloro-2-ethyl-3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate?

The IUPAC name of calcium;4-chloro-2-ethyl-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-chloro-2-ethyl-3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate (CID 136708698) is calcium;4-chloro-2-ethyl-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-chloro-2-ethyl-3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate.

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

The canonical SMILES for calcium;4-chloro-2-ethyl-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-chloro-2-ethyl-3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate is CCc1c(S(=O)(=O)O)ccc(Cl)c1/N=N/c1c(O)c(C(=O)Nc2ccc(OC)cc2)cc2ccccc12.CCc1c(S(=O)(=O)[O-])ccc(Cl)c1/N=N/c1c([O-])c(C(=O)Nc2ccc(OC)cc2)cc2ccccc12.[Ca+2].

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

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

calcium;4-chloro-2-ethyl-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-chloro-2-ethyl-3-[[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;4-chloro-2-ethyl-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-chloro-2-ethyl-3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate is sourced from PubChem (CID 136708698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).