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

C22H13N3Na2O9S2 — CID 175871458

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

disodium;4-hydroxy-5-[(4-nitrophenyl)diazenyl]-3-phenylnaphthalene-2,7-disulfonate (PubChem CID 175871458) has the molecular formula C22H13N3Na2O9S2 and a molecular weight of 573.47 g/mol. Its IUPAC name is disodium;4-hydroxy-5-[(4-nitrophenyl)diazenyl]-3-phenylnaphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: disodium;4-hydroxy-5-[(4-nitrophenyl)diazenyl]-3-phenylnaphthalene-2,7-disulfonate
• PubChem CID: 175871458
• Molecular Formula: C22H13N3Na2O9S2
• Molecular Weight: 573.47 g/mol
• Exact Mass: 572.99
• IUPAC Name: disodium;4-hydroxy-5-[(4-nitrophenyl)diazenyl]-3-phenylnaphthalene-2,7-disulfonate
• SMILES: O=[N+]([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(-c4ccccc4)c(O)c23)cc1.[Na+].[Na+]
• InChI: InChI=1S/C22H15N3O9S2.2Na/c26-22-20-14(11-19(36(32,33)34)21(22)13-4-2-1-3-5-13)10-17(35(29,30)31)12-18(20)24-23-15-6-8-16(9-7-15)25(27)28;;/h1-12,26H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b24-23+
• InChIKey: NZIVNGQDCUIYIZ-KPOOZVEVSA-L
• XLogP: -1.65
• TPSA: 202.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	1
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': '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;4-hydroxy-5-[(4-nitrophenyl)diazenyl]-3-phenylnaphthalene-2,7-disulfonate?

The IUPAC name of disodium;4-hydroxy-5-[(4-nitrophenyl)diazenyl]-3-phenylnaphthalene-2,7-disulfonate (CID 175871458) is disodium;4-hydroxy-5-[(4-nitrophenyl)diazenyl]-3-phenylnaphthalene-2,7-disulfonate.

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

The canonical SMILES for disodium;4-hydroxy-5-[(4-nitrophenyl)diazenyl]-3-phenylnaphthalene-2,7-disulfonate is O=[N+]([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(-c4ccccc4)c(O)c23)cc1.[Na+].[Na+].

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

The InChIKey is NZIVNGQDCUIYIZ-KPOOZVEVSA-L. The full InChI is InChI=1S/C22H15N3O9S2.2Na/c26-22-20-14(11-19(36(32,33)34)21(22)13-4-2-1-3-5-13)10-17(35(29,30)31)12-18(20)24-23-15-6-8-16(9-7-15)25(27)28;;/h1-12,26H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b24-23+;;.

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

disodium;4-hydroxy-5-[(4-nitrophenyl)diazenyl]-3-phenylnaphthalene-2,7-disulfonate has a molecular weight of 573.47 g/mol, XLogP of -1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-hydroxy-5-[(4-nitrophenyl)diazenyl]-3-phenylnaphthalene-2,7-disulfonate is sourced from PubChem (CID 175871458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).