disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

C22H17N7Na2O7S2 — CID 102269739

About disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (PubChem CID 102269739) has the molecular formula C22H17N7Na2O7S2 and a molecular weight of 601.53 g/mol. Its IUPAC name is disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
• PubChem CID: 102269739
• Molecular Formula: C22H17N7Na2O7S2
• Molecular Weight: 601.53 g/mol
• Exact Mass: 601.04
• IUPAC Name: disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
• SMILES: Nc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)[O-])cc(N)c4c3[O-])cc2)c(N)c1.[Na+].[Na+]
• InChI: InChI=1S/C22H19N7O7S2.2Na/c23-12-1-6-18(16(24)9-12)28-26-13-2-4-14(5-3-13)27-29-21-19(38(34,35)36)8-11-7-15(37(31,32)33)10-17(25)20(11)22(21)30;;/h1-10,30H,23-25H2,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b28-26+,29-27+
• InChIKey: BGOWEOGHXMUIMX-CYXDXXRZSA-L
• XLogP: -2.35
• TPSA: 262.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.53
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?

The IUPAC name of disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (CID 102269739) is disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.

What is the SMILES notation for disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?

The canonical SMILES for disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is Nc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)[O-])cc(N)c4c3[O-])cc2)c(N)c1.[Na+].[Na+].

What is the InChIKey of disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?

The InChIKey is BGOWEOGHXMUIMX-CYXDXXRZSA-L. The full InChI is InChI=1S/C22H19N7O7S2.2Na/c23-12-1-6-18(16(24)9-12)28-26-13-2-4-14(5-3-13)27-29-21-19(38(34,35)36)8-11-7-15(37(31,32)33)10-17(25)20(11)22(21)30;;/h1-10,30H,23-25H2,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b28-26+,29-27+;;.

What are the key properties of disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?

disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate has a molecular weight of 601.53 g/mol, XLogP of -2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 102269739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).