2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate

C29H27ClN8O13S4 — CID 135730300

About 2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate

2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 135730300) has the molecular formula C29H27ClN8O13S4 and a molecular weight of 859.30 g/mol. Its IUPAC name is 2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate
• PubChem CID: 135730300
• Molecular Formula: C29H27ClN8O13S4
• Molecular Weight: 859.30 g/mol
• Exact Mass: 858.03
• IUPAC Name: 2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate
• SMILES: CCN(c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1nc(Cl)nc(Nc2ccc(/N=N/c3c(N)ccc4cc(SOOO)cc(O)c34)c(SOOO)c2)n1
• InChI: InChI=1S/C29H27ClN8O13S4/c1-2-38(18-4-3-5-20(14-18)54(42,43)11-10-47-55(44,45)46)29-34-27(30)33-28(35-29)32-17-7-9-22(24(13-17)53-51-49-41)36-37-26-21(31)8-6-16-12-19(52-50-48-40)15-23(39)25(16)26/h3-9,12-15,39-41H,2,10-11,31H2,1H3,(H,44,45,46)(H,32,33,34,35)/b37-36+
• InChIKey: SSRVSQTXYBQMAS-BSRQYYOTSA-N
• XLogP: 6.73
• TPSA: 300.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	859.30
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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 2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate?

The IUPAC name of 2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate (CID 135730300) is 2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate.

What is the SMILES notation for 2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate?

The canonical SMILES for 2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate is CCN(c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1nc(Cl)nc(Nc2ccc(/N=N/c3c(N)ccc4cc(SOOO)cc(O)c34)c(SOOO)c2)n1.

What is the InChIKey of 2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate?

The InChIKey is SSRVSQTXYBQMAS-BSRQYYOTSA-N. The full InChI is InChI=1S/C29H27ClN8O13S4/c1-2-38(18-4-3-5-20(14-18)54(42,43)11-10-47-55(44,45)46)29-34-27(30)33-28(35-29)32-17-7-9-22(24(13-17)53-51-49-41)36-37-26-21(31)8-6-16-12-19(52-50-48-40)15-23(39)25(16)26/h3-9,12-15,39-41H,2,10-11,31H2,1H3,(H,44,45,46)(H,32,33,34,35)/b37-36+.

What are the key properties of 2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate?

2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 859.30 g/mol, XLogP of 6.73, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 135730300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).