barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate

C54H46BaCl2N6O12S2 — CID 136708514

About barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate

barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate (PubChem CID 136708514) has the molecular formula C54H46BaCl2N6O12S2 and a molecular weight of 1243.36 g/mol. Its IUPAC name is barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate.

Molecular Properties

• Compound Name: barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate
• PubChem CID: 136708514
• Molecular Formula: C54H46BaCl2N6O12S2
• Molecular Weight: 1243.36 g/mol
• Exact Mass: 1242.10
• IUPAC Name: barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate
• SMILES: CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)O)c(CC)cc3Cl)c2O)cc1.CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)[O-])c(CC)cc3Cl)c2[O-])cc1.[Ba+2]
• InChI: InChI=1S/2C27H24ClN3O6S.Ba/c2*1-3-16-14-22(28)23(15-24(16)38(34,35)36)30-31-25-20-8-6-5-7-17(20)13-21(26(25)32)27(33)29-18-9-11-19(12-10-18)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: COPJKJHHMXIIEE-QEYDFSLMSA-L
• XLogP: 12.79
• TPSA: 280.96 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	12.79
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 barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate?

The IUPAC name of barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate (CID 136708514) is barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate.

What is the SMILES notation for barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate?

The canonical SMILES for barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate is CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)O)c(CC)cc3Cl)c2O)cc1.CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)[O-])c(CC)cc3Cl)c2[O-])cc1.[Ba+2].

What is the InChIKey of barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate?

The InChIKey is COPJKJHHMXIIEE-QEYDFSLMSA-L. The full InChI is InChI=1S/2C27H24ClN3O6S.Ba/c2*1-3-16-14-22(28)23(15-24(16)38(34,35)36)30-31-25-20-8-6-5-7-17(20)13-21(26(25)32)27(33)29-18-9-11-19(12-10-18)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+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate?

barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate has a molecular weight of 1243.36 g/mol, XLogP of 12.79, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for barium(2+);4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonate is sourced from PubChem (CID 136708514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).