tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate

C28H17N5Na4O14S4 — CID 170839376

About tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate

tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate (PubChem CID 170839376) has the molecular formula C28H17N5Na4O14S4 and a molecular weight of 867.69 g/mol. Its IUPAC name is tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate
• PubChem CID: 170839376
• Molecular Formula: C28H17N5Na4O14S4
• Molecular Weight: 867.69 g/mol
• Exact Mass: 866.92
• IUPAC Name: tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)c4ccc(S(=O)(=O)[O-])cc34)c([O-])c12.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4/b31-30+,33-32+
• InChIKey: GMMAPXRGRVJYJY-TWEFBAQVSA-J
• XLogP: -8.17
• TPSA: 327.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.69
LogP ≤ 5	-8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate?

The IUPAC name of tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate (CID 170839376) is tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate.

What is the SMILES notation for tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate?

The canonical SMILES for tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate is CC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)c4ccc(S(=O)(=O)[O-])cc34)c([O-])c12.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate?

The InChIKey is GMMAPXRGRVJYJY-TWEFBAQVSA-J. The full InChI is InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4/b31-30+,33-32+;;;;.

What are the key properties of tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate?

tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate has a molecular weight of 867.69 g/mol, XLogP of -8.17, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 170839376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).