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

C28H24N10O16S5 — CID 135730299

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

2-[3-[[4-[4-[[2-amino-8-hydroxy-3,6-bis(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 135730299) has the molecular formula C28H24N10O16S5 and a molecular weight of 916.89 g/mol. Its IUPAC name is 2-[3-[[4-[4-[[2-amino-8-hydroxy-3,6-bis(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[3-[[4-[4-[[2-amino-8-hydroxy-3,6-bis(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
• PubChem CID: 135730299
• Molecular Formula: C28H24N10O16S5
• Molecular Weight: 916.89 g/mol
• Exact Mass: 916.00
• IUPAC Name: 2-[3-[[4-[4-[[2-amino-8-hydroxy-3,6-bis(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
• SMILES: N#CNc1nc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)nc(Nc2ccc(/N=N/c3c(N)c(SOOO)cc4cc(SOOO)cc(O)c34)c(SOOO)c2)n1
• InChI: InChI=1S/C28H24N10O16S5/c29-13-31-26-34-27(32-15-2-1-3-18(10-15)58(43,44)7-6-48-59(45,46)47)36-28(35-26)33-16-4-5-19(21(11-16)56-53-50-41)37-38-25-23-14(9-22(24(25)30)57-54-51-42)8-17(12-20(23)39)55-52-49-40/h1-5,8-12,39-42H,6-7,30H2,(H,45,46,47)(H3,31,32,33,34,35,36)/b38-37+
• InChIKey: BVTCRIMUVKYVSQ-HEFFKOSUSA-N
• XLogP: 5.99
• TPSA: 383.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	916.89
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[4-[4-[[2-amino-8-hydroxy-3,6-bis(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate (CID 135730299) is 2-[3-[[4-[4-[[2-amino-8-hydroxy-3,6-bis(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate.

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

The canonical SMILES for 2-[3-[[4-[4-[[2-amino-8-hydroxy-3,6-bis(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate is N#CNc1nc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)nc(Nc2ccc(/N=N/c3c(N)c(SOOO)cc4cc(SOOO)cc(O)c34)c(SOOO)c2)n1.

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

The InChIKey is BVTCRIMUVKYVSQ-HEFFKOSUSA-N. The full InChI is InChI=1S/C28H24N10O16S5/c29-13-31-26-34-27(32-15-2-1-3-18(10-15)58(43,44)7-6-48-59(45,46)47)36-28(35-26)33-16-4-5-19(21(11-16)56-53-50-41)37-38-25-23-14(9-22(24(25)30)57-54-51-42)8-17(12-20(23)39)55-52-49-40/h1-5,8-12,39-42H,6-7,30H2,(H,45,46,47)(H3,31,32,33,34,35,36)/b38-37+.

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

2-[3-[[4-[4-[[2-amino-8-hydroxy-3,6-bis(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 916.89 g/mol, XLogP of 5.99, 21 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[4-[[2-amino-8-hydroxy-3,6-bis(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 135730299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).