barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate

C50H38BaCl2N6O12S2 — CID 136707809

About barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate

barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate (PubChem CID 136707809) has the molecular formula C50H38BaCl2N6O12S2 and a molecular weight of 1187.25 g/mol. Its IUPAC name is barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

Molecular Properties

• Compound Name: barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• PubChem CID: 136707809
• Molecular Formula: C50H38BaCl2N6O12S2
• Molecular Weight: 1187.25 g/mol
• Exact Mass: 1186.04
• IUPAC Name: barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• SMILES: COc1ccccc1/N=C(\[O-])c1cc2ccccc2c(/N=N/c2ccc(C)c(Cl)c2S(=O)(=O)O)c1[O-].COc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc(C)c(Cl)c2S(=O)(=O)O)c1O.[Ba+2]
• InChI: InChI=1S/2C25H20ClN3O6S.Ba/c2*1-14-11-12-19(24(21(14)26)36(32,33)34)28-29-22-16-8-4-3-7-15(16)13-17(23(22)30)25(31)27-18-9-5-6-10-20(18)35-2;/h2*3-13,30H,1-2H3,(H,27,31)(H,32,33,34);/q;;+2/p-2/b2*29-28+
• InChIKey: XTCCMUFXRRWCTJ-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	1187.25
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 barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The IUPAC name of barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate (CID 136707809) is barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

What is the SMILES notation for barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The canonical SMILES for barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate is COc1ccccc1/N=C(\[O-])c1cc2ccccc2c(/N=N/c2ccc(C)c(Cl)c2S(=O)(=O)O)c1[O-].COc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc(C)c(Cl)c2S(=O)(=O)O)c1O.[Ba+2].

What is the InChIKey of barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

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

barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate has a molecular weight of 1187.25 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 barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate is sourced from PubChem (CID 136707809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).