disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate

C28H16N8Na2O14S2 — CID 171391199

About disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate

disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 171391199) has the molecular formula C28H16N8Na2O14S2 and a molecular weight of 798.59 g/mol. Its IUPAC name is disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 171391199
• Molecular Formula: C28H16N8Na2O14S2
• Molecular Weight: 798.59 g/mol
• Exact Mass: 798.00
• IUPAC Name: disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
• SMILES: O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(/N=N/c4ccc(O)c(/N=N/c5cc([N+](=O)[O-])ccc5O)c4O)c3c2O)cc1.[Na+].[Na+]
• InChI: InChI=1S/C28H18N8O14S2.2Na/c37-21-7-5-16(36(43)44)11-19(21)31-33-25-22(38)8-6-18(27(25)39)30-32-20-12-17(51(45,46)47)9-13-10-23(52(48,49)50)26(28(40)24(13)20)34-29-14-1-3-15(4-2-14)35(41)42;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b32-30+,33-31+,34-29+
• InChIKey: OJFUEILETDLNQK-YNVLCFGRSA-L
• XLogP: 0.54
• TPSA: 355.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.59
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate (CID 171391199) is disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate is O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(/N=N/c4ccc(O)c(/N=N/c5cc([N+](=O)[O-])ccc5O)c4O)c3c2O)cc1.[Na+].[Na+].

What is the InChIKey of disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is OJFUEILETDLNQK-YNVLCFGRSA-L. The full InChI is InChI=1S/C28H18N8O14S2.2Na/c37-21-7-5-16(36(43)44)11-19(21)31-33-25-22(38)8-6-18(27(25)39)30-32-20-12-17(51(45,46)47)9-13-10-23(52(48,49)50)26(28(40)24(13)20)34-29-14-1-3-15(4-2-14)35(41)42;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b32-30+,33-31+,34-29+;;.

What are the key properties of disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 798.59 g/mol, XLogP of 0.54, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 171391199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).