3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid

C27H21N5O8S — CID 135984750

About 3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid

3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid (PubChem CID 135984750) has the molecular formula C27H21N5O8S and a molecular weight of 575.56 g/mol. Its IUPAC name is 3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid
• PubChem CID: 135984750
• Molecular Formula: C27H21N5O8S
• Molecular Weight: 575.56 g/mol
• Exact Mass: 575.11
• IUPAC Name: 3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid
• SMILES: C#COc1cc(/N=N/c2c(SOOO)cc3ccc(N)cc3c2O)c(OCC)cc1/N=N/c1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H21N5O8S/c1-3-37-22-14-21(23(38-4-2)13-20(22)30-29-18-7-5-6-16(10-18)27(34)35)31-32-25-24(41-40-39-36)11-15-8-9-17(28)12-19(15)26(25)33/h1,5-14,33,36H,4,28H2,2H3,(H,34,35)/b30-29+,32-31+
• InChIKey: NPFKMTGPTHLJPL-PNBBGTCESA-N
• XLogP: 7.45
• TPSA: 190.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.56
LogP ≤ 5	7.45
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid?

The IUPAC name of 3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid (CID 135984750) is 3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid.

What is the SMILES notation for 3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid?

The canonical SMILES for 3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid is C#COc1cc(/N=N/c2c(SOOO)cc3ccc(N)cc3c2O)c(OCC)cc1/N=N/c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid?

The InChIKey is NPFKMTGPTHLJPL-PNBBGTCESA-N. The full InChI is InChI=1S/C27H21N5O8S/c1-3-37-22-14-21(23(38-4-2)13-20(22)30-29-18-7-5-6-16(10-18)27(34)35)31-32-25-24(41-40-39-36)11-15-8-9-17(28)12-19(15)26(25)33/h1,5-14,33,36H,4,28H2,2H3,(H,34,35)/b30-29+,32-31+.

What are the key properties of 3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid?

3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid has a molecular weight of 575.56 g/mol, XLogP of 7.45, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid is sourced from PubChem (CID 135984750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).