2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate

C33H36N6O16S5 — CID 136636185

About 2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate

2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate (PubChem CID 136636185) has the molecular formula C33H36N6O16S5 and a molecular weight of 933.01 g/mol. Its IUPAC name is 2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate
• PubChem CID: 136636185
• Molecular Formula: C33H36N6O16S5
• Molecular Weight: 933.01 g/mol
• Exact Mass: 932.08
• IUPAC Name: 2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate
• SMILES: CCOCCCCS(=O)(=O)CCNC(=O)c1cccc(/N=N/c2c(S(O)(O)O)cc3cc(SOOO)c(/N=N/c4ccc(SC#COOS(=O)(=O)O)cc4)c(N)c3c2O)c1
• InChI: InChI=1S/C33H36N6O16S5/c1-2-51-13-3-4-16-58(43,44)17-12-35-33(41)21-6-5-7-24(18-21)37-39-31-27(59(45,46)47)20-22-19-26(57-54-53-42)30(29(34)28(22)32(31)40)38-36-23-8-10-25(11-9-23)56-15-14-52-55-60(48,49)50/h5-11,18-20,40,42,45-47H,2-4,12-13,16-17,34H2,1H3,(H,35,41)(H,48,49,50)/b38-36+,39-37+
• InChIKey: ZOABUJBPIPXKSP-NFSGFYSESA-N
• XLogP: 7.69
• TPSA: 340.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	933.01
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate?

The IUPAC name of 2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate (CID 136636185) is 2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate.

What is the SMILES notation for 2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate?

The canonical SMILES for 2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate is CCOCCCCS(=O)(=O)CCNC(=O)c1cccc(/N=N/c2c(S(O)(O)O)cc3cc(SOOO)c(/N=N/c4ccc(SC#COOS(=O)(=O)O)cc4)c(N)c3c2O)c1.

What is the InChIKey of 2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate?

The InChIKey is ZOABUJBPIPXKSP-NFSGFYSESA-N. The full InChI is InChI=1S/C33H36N6O16S5/c1-2-51-13-3-4-16-58(43,44)17-12-35-33(41)21-6-5-7-24(18-21)37-39-31-27(59(45,46)47)20-22-19-26(57-54-53-42)30(29(34)28(22)32(31)40)38-36-23-8-10-25(11-9-23)56-15-14-52-55-60(48,49)50/h5-11,18-20,40,42,45-47H,2-4,12-13,16-17,34H2,1H3,(H,35,41)(H,48,49,50)/b38-36+,39-37+.

What are the key properties of 2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate?

2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate has a molecular weight of 933.01 g/mol, XLogP of 7.69, 21 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-amino-7-[[3-[2-(4-ethoxybutylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-8-hydroxy-6-(trihydroxy-λ4-sulfanyl)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfanylethynoxy hydrogen sulfate is sourced from PubChem (CID 136636185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).