disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate

C39H24N6Na2O7S — CID 165362969

About disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate

disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate (PubChem CID 165362969) has the molecular formula C39H24N6Na2O7S and a molecular weight of 766.70 g/mol. Its IUPAC name is disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate.

Molecular Properties

• Compound Name: disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate
• PubChem CID: 165362969
• Molecular Formula: C39H24N6Na2O7S
• Molecular Weight: 766.70 g/mol
• Exact Mass: 766.12
• IUPAC Name: disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate
• SMILES: O=C([O-])c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(/N=N/c5cc(S(=O)(=O)[O-])c6ccccc6c5O)c5ccccc45)cc3)cc2)ccc1O.[Na+].[Na+]
• InChI: InChI=1S/C39H26N6O7S.2Na/c46-36-20-17-27(21-32(36)39(48)49)42-40-25-13-9-23(10-14-25)24-11-15-26(16-12-24)41-43-33-18-19-34(29-6-2-1-5-28(29)33)44-45-35-22-37(53(50,51)52)30-7-3-4-8-31(30)38(35)47;;/h1-22,46-47H,(H,48,49)(H,50,51,52);;/q;2*+1/p-2/b42-40+,43-41+,45-44+
• InChIKey: KDSOVLPIBTYSMX-ZGSKHXRKSA-L
• XLogP: 3.59
• TPSA: 211.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.70
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate?

The IUPAC name of disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate (CID 165362969) is disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate.

What is the SMILES notation for disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate?

The canonical SMILES for disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate is O=C([O-])c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(/N=N/c5cc(S(=O)(=O)[O-])c6ccccc6c5O)c5ccccc45)cc3)cc2)ccc1O.[Na+].[Na+].

What is the InChIKey of disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate?

The InChIKey is KDSOVLPIBTYSMX-ZGSKHXRKSA-L. The full InChI is InChI=1S/C39H26N6O7S.2Na/c46-36-20-17-27(21-32(36)39(48)49)42-40-25-13-9-23(10-14-25)24-11-15-26(16-12-24)41-43-33-18-19-34(29-6-2-1-5-28(29)33)44-45-35-22-37(53(50,51)52)30-7-3-4-8-31(30)38(35)47;;/h1-22,46-47H,(H,48,49)(H,50,51,52);;/q;2*+1/p-2/b42-40+,43-41+,45-44+;;.

What are the key properties of disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate?

disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate has a molecular weight of 766.70 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate is sourced from PubChem (CID 165362969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).