disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate

C26H16N4Na2O9S2 — CID 136714812

About disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate

disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate (PubChem CID 136714812) has the molecular formula C26H16N4Na2O9S2 and a molecular weight of 638.55 g/mol. Its IUPAC name is disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate.

Molecular Properties

• Compound Name: disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
• PubChem CID: 136714812
• Molecular Formula: C26H16N4Na2O9S2
• Molecular Weight: 638.55 g/mol
• Exact Mass: 638.02
• IUPAC Name: disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
• SMILES: O=S(=O)(O)c1cc(O)c2c([O-])c(/N=N/c3ccc(/N=N/c4c([O-])ccc5ccccc45)cc3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+]
• InChI: InChI=1S/C26H18N4O9S2.2Na/c31-20-10-5-14-3-1-2-4-19(14)24(20)29-27-16-6-8-17(9-7-16)28-30-25-22(41(37,38)39)12-15-11-18(40(34,35)36)13-21(32)23(15)26(25)33;;/h1-13,31-33H,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2/b29-27+,30-28+
• InChIKey: VMCIFGVDYWBVPH-ZQGAZYNISA-L
• XLogP: -0.82
• TPSA: 224.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.55
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate?

The IUPAC name of disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate (CID 136714812) is disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate.

What is the SMILES notation for disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate?

The canonical SMILES for disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate is O=S(=O)(O)c1cc(O)c2c([O-])c(/N=N/c3ccc(/N=N/c4c([O-])ccc5ccccc45)cc3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].

What is the InChIKey of disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate?

The InChIKey is VMCIFGVDYWBVPH-ZQGAZYNISA-L. The full InChI is InChI=1S/C26H18N4O9S2.2Na/c31-20-10-5-14-3-1-2-4-19(14)24(20)29-27-16-6-8-17(9-7-16)28-30-25-22(41(37,38)39)12-15-11-18(40(34,35)36)13-21(32)23(15)26(25)33;;/h1-13,31-33H,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2/b29-27+,30-28+;;.

What are the key properties of disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate?

disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate has a molecular weight of 638.55 g/mol, XLogP of -0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate is sourced from PubChem (CID 136714812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).