2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid

C23H26N6O16S5 — CID 59858395

About 2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid

2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid (PubChem CID 59858395) has the molecular formula C23H26N6O16S5 and a molecular weight of 802.82 g/mol. Its IUPAC name is 2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
• PubChem CID: 59858395
• Molecular Formula: C23H26N6O16S5
• Molecular Weight: 802.82 g/mol
• Exact Mass: 802.00
• IUPAC Name: 2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
• SMILES: COc1ccc(S(=O)(=O)CCOSOOO)cc1/N=N/c1cc(/N=N/c2ccc(S(=O)(=O)CCOSOOO)cc2S(=O)(=O)O)c(N)cc1N
• InChI: InChI=1S/C23H26N6O16S5/c1-39-22-5-3-14(48(32,33)8-6-40-46-44-42-30)10-21(22)29-28-20-13-19(16(24)12-17(20)25)27-26-18-4-2-15(11-23(18)50(36,37)38)49(34,35)9-7-41-47-45-43-31/h2-5,10-13,30-31H,6-9,24-25H2,1H3,(H,36,37,38)/b27-26+,29-28+
• InChIKey: LEXTUMBYMBHMLT-ZDXBJJIESA-N
• XLogP: 4.49
• TPSA: 329.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.82
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?

The IUPAC name of 2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid (CID 59858395) is 2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?

The canonical SMILES for 2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid is COc1ccc(S(=O)(=O)CCOSOOO)cc1/N=N/c1cc(/N=N/c2ccc(S(=O)(=O)CCOSOOO)cc2S(=O)(=O)O)c(N)cc1N.

What is the InChIKey of 2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?

The InChIKey is LEXTUMBYMBHMLT-ZDXBJJIESA-N. The full InChI is InChI=1S/C23H26N6O16S5/c1-39-22-5-3-14(48(32,33)8-6-40-46-44-42-30)10-21(22)29-28-20-13-19(16(24)12-17(20)25)27-26-18-4-2-15(11-23(18)50(36,37)38)49(34,35)9-7-41-47-45-43-31/h2-5,10-13,30-31H,6-9,24-25H2,1H3,(H,36,37,38)/b27-26+,29-28+.

What are the key properties of 2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?

2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid has a molecular weight of 802.82 g/mol, XLogP of 4.49, 20 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid is sourced from PubChem (CID 59858395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).