5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid

C29H28N6O14S2 — CID 135597686

About 5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid

5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid (PubChem CID 135597686) has the molecular formula C29H28N6O14S2 and a molecular weight of 748.70 g/mol. Its IUPAC name is 5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid
• PubChem CID: 135597686
• Molecular Formula: C29H28N6O14S2
• Molecular Weight: 748.70 g/mol
• Exact Mass: 748.11
• IUPAC Name: 5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid
• SMILES: CC(=O)Nc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)cc2OCCO)c(C(=O)O)c1
• InChI: InChI=1S/C29H28N6O14S2/c1-14(38)31-16-2-3-20(18(10-16)29(40)41)32-33-21-12-24(47-7-5-37)22(13-23(21)46-6-4-36)34-35-27-25(50-49-48-42)8-15-9-26(51(43,44)45)19(30)11-17(15)28(27)39/h2-3,8-13,36-37,39,42H,4-7,30H2,1H3,(H,31,38)(H,40,41)(H,43,44,45)/b33-32+,35-34+
• InChIKey: GREMLSPTRAQZCB-VPHDGDOJSA-N
• XLogP: 5.03
• TPSA: 314.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	748.70
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid?

The IUPAC name of 5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid (CID 135597686) is 5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid.

What is the SMILES notation for 5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid?

The canonical SMILES for 5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid is CC(=O)Nc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)cc2OCCO)c(C(=O)O)c1.

What is the InChIKey of 5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid?

The InChIKey is GREMLSPTRAQZCB-VPHDGDOJSA-N. The full InChI is InChI=1S/C29H28N6O14S2/c1-14(38)31-16-2-3-20(18(10-16)29(40)41)32-33-21-12-24(47-7-5-37)22(13-23(21)46-6-4-36)34-35-27-25(50-49-48-42)8-15-9-26(51(43,44)45)19(30)11-17(15)28(27)39/h2-3,8-13,36-37,39,42H,4-7,30H2,1H3,(H,31,38)(H,40,41)(H,43,44,45)/b33-32+,35-34+.

What are the key properties of 5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid?

5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid has a molecular weight of 748.70 g/mol, XLogP of 5.03, 16 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 135597686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).