disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

C32H23N5Na2O7S2+2 — CID 139595340

About disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 139595340) has the molecular formula C32H23N5Na2O7S2+2 and a molecular weight of 699.68 g/mol. Its IUPAC name is disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 139595340
• Molecular Formula: C32H23N5Na2O7S2+2
• Molecular Weight: 699.68 g/mol
• Exact Mass: 699.08
• IUPAC Name: disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4c(O)ccc5cccc(S(=O)(=O)O)c45)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12.[Na+].[Na+]
• InChI: InChI=1S/C32H23N5O7S2.2Na/c33-31-25-6-2-1-5-24(25)29(46(42,43)44)18-26(31)36-34-22-13-8-19(9-14-22)20-10-15-23(16-11-20)35-37-32-27(38)17-12-21-4-3-7-28(30(21)32)45(39,40)41;;/h1-18,38H,33H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/b36-34+,37-35+
• InChIKey: XXDRHTUBHMZGEB-AVRYKWKFSA-N
• XLogP: 2.28
• TPSA: 204.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.68
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

Frequently Asked Questions

What is the IUPAC name of disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 139595340) is disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4c(O)ccc5cccc(S(=O)(=O)O)c45)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12.[Na+].[Na+].

What is the InChIKey of disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is XXDRHTUBHMZGEB-AVRYKWKFSA-N. The full InChI is InChI=1S/C32H23N5O7S2.2Na/c33-31-25-6-2-1-5-24(25)29(46(42,43)44)18-26(31)36-34-22-13-8-19(9-14-22)20-10-15-23(16-11-20)35-37-32-27(38)17-12-21-4-3-7-28(30(21)32)45(39,40)41;;/h1-18,38H,33H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/b36-34+,37-35+;;.

What are the key properties of disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 699.68 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 139595340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).