disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate

C22H13N7Na2O11S2 — CID 135666467

About disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate

disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 135666467) has the molecular formula C22H13N7Na2O11S2 and a molecular weight of 661.50 g/mol. Its IUPAC name is disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 135666467
• Molecular Formula: C22H13N7Na2O11S2
• Molecular Weight: 661.50 g/mol
• Exact Mass: 660.99
• IUPAC Name: disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
• SMILES: Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)c12.[Na+].[Na+]
• InChI: InChI=1S/C22H15N7O11S2.2Na/c23-19-18-11(9-16(41(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(31)32)10-17(42(38,39)40)21(22(18)30)27-25-13-3-7-15(8-4-13)29(33)34;;/h1-10,30H,23H2,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b26-24+,27-25+
• InChIKey: NAWOGWWONGONIF-SRJQXOPESA-L
• XLogP: -1.41
• TPSA: 296.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.50
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate (CID 135666467) is disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate is Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)c12.[Na+].[Na+].

What is the InChIKey of disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is NAWOGWWONGONIF-SRJQXOPESA-L. The full InChI is InChI=1S/C22H15N7O11S2.2Na/c23-19-18-11(9-16(41(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(31)32)10-17(42(38,39)40)21(22(18)30)27-25-13-3-7-15(8-4-13)29(33)34;;/h1-10,30H,23H2,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b26-24+,27-25+;;.

What are the key properties of disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 661.50 g/mol, XLogP of -1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 135666467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).