calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate

C54H46CaCl2N6O12S2 — CID 136708882

About calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate

calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate (PubChem CID 136708882) has the molecular formula C54H46CaCl2N6O12S2 and a molecular weight of 1146.11 g/mol. Its IUPAC name is calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate.

Molecular Properties

• Compound Name: calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate
• PubChem CID: 136708882
• Molecular Formula: C54H46CaCl2N6O12S2
• Molecular Weight: 1146.11 g/mol
• Exact Mass: 1144.16
• IUPAC Name: calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate
• SMILES: CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)O)cc(CC)c3Cl)c2O)cc1.CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)[O-])cc(CC)c3Cl)c2[O-])cc1.[Ca+2]
• InChI: InChI=1S/2C27H24ClN3O6S.Ca/c2*1-3-16-13-20(38(34,35)36)15-23(24(16)28)30-31-25-21-8-6-5-7-17(21)14-22(26(25)32)27(33)29-18-9-11-19(12-10-18)37-4-2;/h2*5-15,32H,3-4H2,1-2H3,(H,29,33)(H,34,35,36);/q;;+2/p-2/b2*31-30+
• InChIKey: MTQWGGUIOZZSLD-QEYDFSLMSA-L
• XLogP: 12.79
• TPSA: 280.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.11
LogP ≤ 5	12.79
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-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate?

The IUPAC name of calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate (CID 136708882) is calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate.

What is the SMILES notation for calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate?

The canonical SMILES for calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate is CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)O)cc(CC)c3Cl)c2O)cc1.CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)[O-])cc(CC)c3Cl)c2[O-])cc1.[Ca+2].

What is the InChIKey of calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate?

The InChIKey is MTQWGGUIOZZSLD-QEYDFSLMSA-L. The full InChI is InChI=1S/2C27H24ClN3O6S.Ca/c2*1-3-16-13-20(38(34,35)36)15-23(24(16)28)30-31-25-21-8-6-5-7-17(21)14-22(26(25)32)27(33)29-18-9-11-19(12-10-18)37-4-2;/h2*5-15,32H,3-4H2,1-2H3,(H,29,33)(H,34,35,36);/q;;+2/p-2/b2*31-30+;.

What are the key properties of calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate?

calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate has a molecular weight of 1146.11 g/mol, XLogP of 12.79, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid;4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonate is sourced from PubChem (CID 136708882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).