7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid

C24H21N3O14S4 — CID 136613962

About 7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid

7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136613962) has the molecular formula C24H21N3O14S4 and a molecular weight of 703.71 g/mol. Its IUPAC name is 7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136613962
• Molecular Formula: C24H21N3O14S4
• Molecular Weight: 703.71 g/mol
• Exact Mass: 702.99
• IUPAC Name: 7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: CC(=O)Nc1ccc2c(O)c(/N=N/c3ccc4cccc(S(=O)(=O)CCOS(=O)(=O)O)c4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C24H21N3O14S4/c1-13(28)25-16-6-7-17-15(11-16)12-20(43(32,33)34)22(23(17)29)27-26-18-8-5-14-3-2-4-19(21(14)24(18)44(35,36)37)42(30,31)10-9-41-45(38,39)40/h2-8,11-12,29H,9-10H2,1H3,(H,25,28)(H,32,33,34)(H,35,36,37)(H,38,39,40)/b27-26+
• InChIKey: WGRKMOOHERLUHF-CYYJNZCTSA-N
• XLogP: 3.16
• TPSA: 280.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.71
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid (CID 136613962) is 7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid is CC(=O)Nc1ccc2c(O)c(/N=N/c3ccc4cccc(S(=O)(=O)CCOS(=O)(=O)O)c4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1.

What is the InChIKey of 7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is WGRKMOOHERLUHF-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H21N3O14S4/c1-13(28)25-16-6-7-17-15(11-16)12-20(43(32,33)34)22(23(17)29)27-26-18-8-5-14-3-2-4-19(21(14)24(18)44(35,36)37)42(30,31)10-9-41-45(38,39)40/h2-8,11-12,29H,9-10H2,1H3,(H,25,28)(H,32,33,34)(H,35,36,37)(H,38,39,40)/b27-26+.

What are the key properties of 7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid?

7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 703.71 g/mol, XLogP of 3.16, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136613962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).