barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate

C54H46BaCl2N6O12S2 — CID 136708434

About barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate

barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate (PubChem CID 136708434) has the molecular formula C54H46BaCl2N6O12S2 and a molecular weight of 1243.36 g/mol. Its IUPAC name is barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

Molecular Properties

• Compound Name: barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• PubChem CID: 136708434
• Molecular Formula: C54H46BaCl2N6O12S2
• Molecular Weight: 1243.36 g/mol
• Exact Mass: 1242.10
• IUPAC Name: barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
• SMILES: CCOc1cccc(/N=C(\[O-])c2cc3ccccc3c(/N=N/c3c(S(=O)(=O)O)ccc(CC)c3Cl)c2[O-])c1.CCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(S(=O)(=O)O)ccc(CC)c3Cl)c2O)c1.[Ba+2]
• InChI: InChI=1S/2C27H24ClN3O6S.Ba/c2*1-3-16-12-13-22(38(34,35)36)25(23(16)28)31-30-24-20-11-6-5-8-17(20)14-21(26(24)32)27(33)29-18-9-7-10-19(15-18)37-4-2;/h2*5-15,32H,3-4H2,1-2H3,(H,29,33)(H,34,35,36);/q;;+2/p-2/b2*31-30+
• InChIKey: IHKPUXXHCOWFLB-QEYDFSLMSA-L
• XLogP: 12.32
• TPSA: 284.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.36
LogP ≤ 5	12.32
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-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The IUPAC name of barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate (CID 136708434) is barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate.

What is the SMILES notation for barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The canonical SMILES for barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate is CCOc1cccc(/N=C(\[O-])c2cc3ccccc3c(/N=N/c3c(S(=O)(=O)O)ccc(CC)c3Cl)c2[O-])c1.CCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(S(=O)(=O)O)ccc(CC)c3Cl)c2O)c1.[Ba+2].

What is the InChIKey of barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

The InChIKey is IHKPUXXHCOWFLB-QEYDFSLMSA-L. The full InChI is InChI=1S/2C27H24ClN3O6S.Ba/c2*1-3-16-12-13-22(38(34,35)36)25(23(16)28)31-30-24-20-11-6-5-8-17(20)14-21(26(24)32)27(33)29-18-9-7-10-19(15-18)37-4-2;/h2*5-15,32H,3-4H2,1-2H3,(H,29,33)(H,34,35,36);/q;;+2/p-2/b2*31-30+;.

What are the key properties of barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate?

barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate has a molecular weight of 1243.36 g/mol, XLogP of 12.32, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for barium(2+);3-chloro-2-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-6-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate is sourced from PubChem (CID 136708434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).