[1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt

C34H32N6NaO10S2 — CID 156595455

About [1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt

[1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt (PubChem CID 156595455) has the molecular formula C34H32N6NaO10S2 and a molecular weight of 771.79 g/mol.

Molecular Properties

• Compound Name: [1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt
• PubChem CID: 156595455
• Molecular Formula: C34H32N6NaO10S2
• Molecular Weight: 771.79 g/mol
• Exact Mass: 771.15
• IUPAC Name: —
• SMILES: CC(=O)C(/N=N/c1cc(S(=O)(=O)O)c(-c2cc(C)c(/N=N/C(C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)O)cc1C)C(=O)Nc1ccccc1.[Na]
• InChI: InChI=1S/C34H32N6O10S2.Na/c1-19-15-25(29(51(45,46)47)17-27(19)37-39-31(21(3)41)33(43)35-23-11-7-5-8-12-23)26-16-20(2)28(18-30(26)52(48,49)50)38-40-32(22(4)42)34(44)36-24-13-9-6-10-14-24;/h5-18,31-32H,1-4H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50);/b39-37+,40-38+
• InChIKey: MUHUDDOYYNZYPF-IJKDMPGWSA-N
• XLogP: 5.44
• TPSA: 250.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.79
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 [1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt?

The IUPAC name of [1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt (CID 156595455) is not available.

What is the SMILES notation for [1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt?

The canonical SMILES for [1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt is CC(=O)C(/N=N/c1cc(S(=O)(=O)O)c(-c2cc(C)c(/N=N/C(C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)O)cc1C)C(=O)Nc1ccccc1.[Na].

What is the InChIKey of [1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt?

The InChIKey is MUHUDDOYYNZYPF-IJKDMPGWSA-N. The full InChI is InChI=1S/C34H32N6O10S2.Na/c1-19-15-25(29(51(45,46)47)17-27(19)37-39-31(21(3)41)33(43)35-23-11-7-5-8-12-23)26-16-20(2)28(18-30(26)52(48,49)50)38-40-32(22(4)42)34(44)36-24-13-9-6-10-14-24;/h5-18,31-32H,1-4H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50);/b39-37+,40-38+;.

What are the key properties of [1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt?

[1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt has a molecular weight of 771.79 g/mol, XLogP of 5.44, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt is sourced from PubChem (CID 156595455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).