4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate

C28H28N6O16S5 — CID 158952296

About 4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate

4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate (PubChem CID 158952296) has the molecular formula C28H28N6O16S5 and a molecular weight of 864.89 g/mol. Its IUPAC name is 4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate.

Molecular Properties

• Compound Name: 4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate
• PubChem CID: 158952296
• Molecular Formula: C28H28N6O16S5
• Molecular Weight: 864.89 g/mol
• Exact Mass: 864.02
• IUPAC Name: 4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate
• SMILES: CNCCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4cc(SC#COOS(=O)(=O)O)ccc4OC)c(O)c3c2N)cc1.O
• InChI: InChI=1S/C28H26N6O15S5.H2O/c1-30-9-12-52(37,38)19-6-3-17(4-7-19)31-34-27-23(53(39,40)41)14-16-13-22(51-48-47-36)26(28(35)24(16)25(27)29)33-32-20-15-18(5-8-21(20)45-2)50-11-10-46-49-54(42,43)44;/h3-8,13-15,30,35-36H,9,12,29H2,1-2H3,(H,39,40,41)(H,42,43,44);1H2/b33-32+,34-31+
• InChIKey: TVCZXCJRTFGOLT-QDGKLGBYSA-N
• XLogP: 4.57
• TPSA: 348.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.89
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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 4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate?

The IUPAC name of 4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate (CID 158952296) is 4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate.

What is the SMILES notation for 4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate?

The canonical SMILES for 4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate is CNCCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4cc(SC#COOS(=O)(=O)O)ccc4OC)c(O)c3c2N)cc1.O.

What is the InChIKey of 4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate?

The InChIKey is TVCZXCJRTFGOLT-QDGKLGBYSA-N. The full InChI is InChI=1S/C28H26N6O15S5.H2O/c1-30-9-12-52(37,38)19-6-3-17(4-7-19)31-34-27-23(53(39,40)41)14-16-13-22(51-48-47-36)26(28(35)24(16)25(27)29)33-32-20-15-18(5-8-21(20)45-2)50-11-10-46-49-54(42,43)44;/h3-8,13-15,30,35-36H,9,12,29H2,1-2H3,(H,39,40,41)(H,42,43,44);1H2/b33-32+,34-31+;.

What are the key properties of 4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate?

4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate has a molecular weight of 864.89 g/mol, XLogP of 4.57, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate is sourced from PubChem (CID 158952296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).