disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate

C28H15N9Na2O16S2 — CID 165363140

About disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate

disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate (PubChem CID 165363140) has the molecular formula C28H15N9Na2O16S2 and a molecular weight of 843.59 g/mol. Its IUPAC name is disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate.

Molecular Properties

• Compound Name: disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate
• PubChem CID: 165363140
• Molecular Formula: C28H15N9Na2O16S2
• Molecular Weight: 843.59 g/mol
• Exact Mass: 842.99
• IUPAC Name: disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate
• SMILES: O=[N+]([O-])c1ccc(/N=N/OS(=O)(=O)c2cc(/N=N/c3ccc(O)cc3O)c3c([O-])cc(S(=O)(=O)O/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])cc3c2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C28H17N9O16S2.2Na/c38-18-5-6-21(25(39)11-18)30-31-22-12-19(54(48,49)52-33-29-15-1-3-16(4-2-15)35(42)43)7-14-8-20(13-26(40)27(14)22)55(50,51)53-34-32-23-9-17(36(44)45)10-24(28(23)41)37(46)47;;/h1-13,38-41H;;/q;2*+1/p-2/b31-30+,33-29+,34-32+
• InChIKey: BQFUNMMJZQKEMV-VVHJCGSRSA-L
• XLogP: -0.65
• TPSA: 376.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.59
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate?

The IUPAC name of disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate (CID 165363140) is disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate.

What is the SMILES notation for disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate?

The canonical SMILES for disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate is O=[N+]([O-])c1ccc(/N=N/OS(=O)(=O)c2cc(/N=N/c3ccc(O)cc3O)c3c([O-])cc(S(=O)(=O)O/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])cc3c2)cc1.[Na+].[Na+].

What is the InChIKey of disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate?

The InChIKey is BQFUNMMJZQKEMV-VVHJCGSRSA-L. The full InChI is InChI=1S/C28H17N9O16S2.2Na/c38-18-5-6-21(25(39)11-18)30-31-22-12-19(54(48,49)52-33-29-15-1-3-16(4-2-15)35(42)43)7-14-8-20(13-26(40)27(14)22)55(50,51)53-34-32-23-9-17(36(44)45)10-24(28(23)41)37(46)47;;/h1-13,38-41H;;/q;2*+1/p-2/b31-30+,33-29+,34-32+;;.

What are the key properties of disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate?

disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate has a molecular weight of 843.59 g/mol, XLogP of -0.65, 13 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate is sourced from PubChem (CID 165363140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).