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

C50H38CaCl2N6O12S2 — CID 136708596

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

calcium;3-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate (PubChem CID 136708596) has the molecular formula C50H38CaCl2N6O12S2 and a molecular weight of 1090.00 g/mol. Its IUPAC name is calcium;3-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate.

Molecular Properties

• Compound Name: calcium;3-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate
• PubChem CID: 136708596
• Molecular Formula: C50H38CaCl2N6O12S2
• Molecular Weight: 1090.00 g/mol
• Exact Mass: 1088.10
• IUPAC Name: calcium;3-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate
• SMILES: COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(S(=O)(=O)O)c(C)c3Cl)c2O)cc1.COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(S(=O)(=O)[O-])c(C)c3Cl)c2[O-])cc1.[Ca+2]
• InChI: InChI=1S/2C25H20ClN3O6S.Ca/c2*1-14-21(36(32,33)34)12-11-20(22(14)26)28-29-23-18-6-4-3-5-15(18)13-19(24(23)30)25(31)27-16-7-9-17(35-2)10-8-16;/h2*3-13,30H,1-2H3,(H,27,31)(H,32,33,34);/q;;+2/p-2/b2*29-28+
• InChIKey: BYNXAALQWAYDMH-PJGVNEGMSA-L
• XLogP: 11.51
• TPSA: 280.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.00
LogP ≤ 5	11.51
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-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate?

The IUPAC name of calcium;3-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate (CID 136708596) is calcium;3-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate.

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

The canonical SMILES for calcium;3-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate is COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(S(=O)(=O)O)c(C)c3Cl)c2O)cc1.COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(S(=O)(=O)[O-])c(C)c3Cl)c2[O-])cc1.[Ca+2].

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

The InChIKey is BYNXAALQWAYDMH-PJGVNEGMSA-L. The full InChI is InChI=1S/2C25H20ClN3O6S.Ca/c2*1-14-21(36(32,33)34)12-11-20(22(14)26)28-29-23-18-6-4-3-5-15(18)13-19(24(23)30)25(31)27-16-7-9-17(35-2)10-8-16;/h2*3-13,30H,1-2H3,(H,27,31)(H,32,33,34);/q;;+2/p-2/b2*29-28+;.

What are the key properties of calcium;3-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate?

calcium;3-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate has a molecular weight of 1090.00 g/mol, XLogP of 11.51, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;3-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate is sourced from PubChem (CID 136708596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).