2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid

C23H26N6O18S6 — CID 59858618

About 2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid

2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid (PubChem CID 59858618) has the molecular formula C23H26N6O18S6 and a molecular weight of 866.89 g/mol. Its IUPAC name is 2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
• PubChem CID: 59858618
• Molecular Formula: C23H26N6O18S6
• Molecular Weight: 866.89 g/mol
• Exact Mass: 865.96
• IUPAC Name: 2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
• SMILES: CNc1cc(N)c(/N=N/c2ccc(S(=O)(=O)CCOSOOO)cc2S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)CCOSOOO)cc1S(=O)(=O)O
• InChI: InChI=1S/C23H26N6O18S6/c1-25-20-12-16(24)19(28-26-17-4-2-14(10-22(17)52(36,37)38)50(32,33)8-6-42-48-46-44-30)13-21(20)29-27-18-5-3-15(11-23(18)53(39,40)41)51(34,35)9-7-43-49-47-45-31/h2-5,10-13,25,30-31H,6-9,24H2,1H3,(H,36,37,38)(H,39,40,41)/b28-26+,29-27+
• InChIKey: VTSROPBPFKWWBT-TUUFZWAFSA-N
• XLogP: 4.18
• TPSA: 360.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.89
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?

The IUPAC name of 2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid (CID 59858618) is 2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?

The canonical SMILES for 2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid is CNc1cc(N)c(/N=N/c2ccc(S(=O)(=O)CCOSOOO)cc2S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)CCOSOOO)cc1S(=O)(=O)O.

What is the InChIKey of 2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?

The InChIKey is VTSROPBPFKWWBT-TUUFZWAFSA-N. The full InChI is InChI=1S/C23H26N6O18S6/c1-25-20-12-16(24)19(28-26-17-4-2-14(10-22(17)52(36,37)38)50(32,33)8-6-42-48-46-44-30)13-21(20)29-27-18-5-3-15(11-23(18)53(39,40)41)51(34,35)9-7-43-49-47-45-31/h2-5,10-13,25,30-31H,6-9,24H2,1H3,(H,36,37,38)(H,39,40,41)/b28-26+,29-27+.

What are the key properties of 2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?

2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid has a molecular weight of 866.89 g/mol, XLogP of 4.18, 21 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid is sourced from PubChem (CID 59858618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).