calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate

C50H38CaCl2N6O12S2 — CID 136708567

About calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate

calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate (PubChem CID 136708567) has the molecular formula C50H38CaCl2N6O12S2 and a molecular weight of 1090.00 g/mol. Its IUPAC name is calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

Molecular Properties

• Compound Name: calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• PubChem CID: 136708567
• Molecular Formula: C50H38CaCl2N6O12S2
• Molecular Weight: 1090.00 g/mol
• Exact Mass: 1088.10
• IUPAC Name: calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• SMILES: COc1cccc(/N=C(\[O-])c2cc3ccccc3c(/N=N/c3cc(Cl)c(C)c(S(=O)(=O)O)c3)c2[O-])c1.COc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(Cl)c(C)c(S(=O)(=O)O)c3)c2O)c1.[Ca+2]
• InChI: InChI=1S/2C25H20ClN3O6S.Ca/c2*1-14-21(26)12-17(13-22(14)36(32,33)34)28-29-23-19-9-4-3-6-15(19)10-20(24(23)30)25(31)27-16-7-5-8-18(11-16)35-2;/h2*3-13,30H,1-2H3,(H,27,31)(H,32,33,34);/q;;+2/p-2/b2*29-28+
• InChIKey: RKGJKHBTQWFMMF-PJGVNEGMSA-L
• XLogP: 11.03
• TPSA: 284.45 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	11.03
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The IUPAC name of calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate (CID 136708567) is calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

What is the SMILES notation for calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The canonical SMILES for calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate is COc1cccc(/N=C(\[O-])c2cc3ccccc3c(/N=N/c3cc(Cl)c(C)c(S(=O)(=O)O)c3)c2[O-])c1.COc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(Cl)c(C)c(S(=O)(=O)O)c3)c2O)c1.[Ca+2].

What is the InChIKey of calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The InChIKey is RKGJKHBTQWFMMF-PJGVNEGMSA-L. The full InChI is InChI=1S/2C25H20ClN3O6S.Ca/c2*1-14-21(26)12-17(13-22(14)36(32,33)34)28-29-23-19-9-4-3-6-15(19)10-20(24(23)30)25(31)27-16-7-5-8-18(11-16)35-2;/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-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate has a molecular weight of 1090.00 g/mol, XLogP of 11.03, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate is sourced from PubChem (CID 136708567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).