calcium;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate

C52H42CaCl2N6O12S2 — CID 136708778

About calcium;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate

calcium;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate (PubChem CID 136708778) has the molecular formula C52H42CaCl2N6O12S2 and a molecular weight of 1118.06 g/mol. Its IUPAC name is calcium;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate.

Molecular Properties

• Compound Name: calcium;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate
• PubChem CID: 136708778
• Molecular Formula: C52H42CaCl2N6O12S2
• Molecular Weight: 1118.06 g/mol
• Exact Mass: 1116.13
• IUPAC Name: calcium;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate
• SMILES: CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(Cl)c(C)c3S(=O)(=O)O)c2O)cc1.CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(Cl)c(C)c3S(=O)(=O)[O-])c2[O-])cc1.[Ca+2]
• InChI: InChI=1S/2C26H22ClN3O6S.Ca/c2*1-3-36-18-10-8-17(9-11-18)28-26(32)20-14-16-6-4-5-7-19(16)23(24(20)31)30-29-22-13-12-21(27)15(2)25(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: TWMGWHZLLAJLHZ-QGVJMCCGSA-L
• XLogP: 12.29
• 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	12.29
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-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate?

The IUPAC name of calcium;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate (CID 136708778) is calcium;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate.

What is the SMILES notation for calcium;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate?

The canonical SMILES for calcium;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate is CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(Cl)c(C)c3S(=O)(=O)O)c2O)cc1.CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(Cl)c(C)c3S(=O)(=O)[O-])c2[O-])cc1.[Ca+2].

What is the InChIKey of calcium;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate?

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

calcium;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate has a molecular weight of 1118.06 g/mol, XLogP of 12.29, 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-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate is sourced from PubChem (CID 136708778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).