barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate

C52H42BaCl2N6O12S2 — CID 136708080

About barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate

barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate (PubChem CID 136708080) has the molecular formula C52H42BaCl2N6O12S2 and a molecular weight of 1215.31 g/mol. Its IUPAC name is barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

Molecular Properties

• Compound Name: barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• PubChem CID: 136708080
• Molecular Formula: C52H42BaCl2N6O12S2
• Molecular Weight: 1215.31 g/mol
• Exact Mass: 1214.07
• IUPAC Name: barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• SMILES: CCc1cc(Cl)c(/N=N/c2c(O)c(C(=O)Nc3cccc(OC)c3)cc3ccccc23)c(S(=O)(=O)O)c1.CCc1cc(Cl)c(/N=N/c2c([O-])c(/C([O-])=N/c3cccc(OC)c3)cc3ccccc23)c(S(=O)(=O)O)c1.[Ba+2]
• InChI: InChI=1S/2C26H22ClN3O6S.Ba/c2*1-3-15-11-21(27)24(22(12-15)37(33,34)35)30-29-23-19-10-5-4-7-16(19)13-20(25(23)31)26(32)28-17-8-6-9-18(14-17)36-2;/h2*4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35);/q;;+2/p-2/b2*30-29+
• InChIKey: NEKIMICMICQCPH-QGVJMCCGSA-L
• XLogP: 11.54
• TPSA: 284.45 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	1215.31
LogP ≤ 5	11.54
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+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The IUPAC name of barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate (CID 136708080) is barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

What is the SMILES notation for barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The canonical SMILES for barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate is CCc1cc(Cl)c(/N=N/c2c(O)c(C(=O)Nc3cccc(OC)c3)cc3ccccc23)c(S(=O)(=O)O)c1.CCc1cc(Cl)c(/N=N/c2c([O-])c(/C([O-])=N/c3cccc(OC)c3)cc3ccccc23)c(S(=O)(=O)O)c1.[Ba+2].

What is the InChIKey of barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The InChIKey is NEKIMICMICQCPH-QGVJMCCGSA-L. The full InChI is InChI=1S/2C26H22ClN3O6S.Ba/c2*1-3-15-11-21(27)24(22(12-15)37(33,34)35)30-29-23-19-10-5-4-7-16(19)13-20(25(23)31)26(32)28-17-8-6-9-18(14-17)36-2;/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 barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate has a molecular weight of 1215.31 g/mol, XLogP of 11.54, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for barium(2+);3-chloro-5-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(2-chloro-4-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate is sourced from PubChem (CID 136708080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).