sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid

C34H26N6NaO12S4+ — CID 54599676

About sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid

sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 54599676) has the molecular formula C34H26N6NaO12S4+ and a molecular weight of 861.87 g/mol. Its IUPAC name is sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 54599676
• Molecular Formula: C34H26N6NaO12S4+
• Molecular Weight: 861.87 g/mol
• Exact Mass: 861.04
• IUPAC Name: sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5cc(S(=O)(=O)O)ccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccc(S(=O)(=O)O)cc12.[Na+]
• InChI: InChI=1S/C34H26N6O12S4.Na/c35-29-11-13-31(25-9-7-23(17-27(25)29)53(41,42)43)39-37-21-5-3-19(33(15-21)55(47,48)49)1-2-20-4-6-22(16-34(20)56(50,51)52)38-40-32-14-12-30(36)28-18-24(54(44,45)46)8-10-26(28)32;/h1-18H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);/q;+1/b2-1+,39-37+,40-38+
• InChIKey: HUAXKVLMQUQEKT-XFQDGJEGSA-N
• XLogP: 4.15
• TPSA: 318.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.87
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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

Frequently Asked Questions

What is the IUPAC name of sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid (CID 54599676) is sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid is Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5cc(S(=O)(=O)O)ccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccc(S(=O)(=O)O)cc12.[Na+].

What is the InChIKey of sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is HUAXKVLMQUQEKT-XFQDGJEGSA-N. The full InChI is InChI=1S/C34H26N6O12S4.Na/c35-29-11-13-31(25-9-7-23(17-27(25)29)53(41,42)43)39-37-21-5-3-19(33(15-21)55(47,48)49)1-2-20-4-6-22(16-34(20)56(50,51)52)38-40-32-14-12-30(36)28-18-24(54(44,45)46)8-10-26(28)32;/h1-18H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);/q;+1/b2-1+,39-37+,40-38+;.

What are the key properties of sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?

sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 861.87 g/mol, XLogP of 4.15, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 54599676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).