2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid

C19H19N5O15S5 — CID 140535216

About 2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid

2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid (PubChem CID 140535216) has the molecular formula C19H19N5O15S5 and a molecular weight of 717.72 g/mol. Its IUPAC name is 2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
• PubChem CID: 140535216
• Molecular Formula: C19H19N5O15S5
• Molecular Weight: 717.72 g/mol
• Exact Mass: 716.95
• IUPAC Name: 2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
• SMILES: C/N=N/c1cc(S(=O)O)c2cc(SOOO)c(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3S(=O)(=O)O)c(O)c2c1N
• InChI: InChI=1S/C19H19N5O15S5/c1-21-22-12-8-14(42(28)29)10-7-13(40-38-36-26)18(19(25)16(10)17(12)20)24-23-11-3-2-9(6-15(11)44(32,33)34)43(30,31)5-4-35-41-39-37-27/h2-3,6-8,25-27H,4-5,20H2,1H3,(H,28,29)(H,32,33,34)/b22-21+,24-23+
• InChIKey: INDDDJNLDHIVNE-RLPYSRNMSA-N
• XLogP: 4.29
• TPSA: 308.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.72
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?

The IUPAC name of 2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid (CID 140535216) is 2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?

The canonical SMILES for 2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid is C/N=N/c1cc(S(=O)O)c2cc(SOOO)c(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3S(=O)(=O)O)c(O)c2c1N.

What is the InChIKey of 2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?

The InChIKey is INDDDJNLDHIVNE-RLPYSRNMSA-N. The full InChI is InChI=1S/C19H19N5O15S5/c1-21-22-12-8-14(42(28)29)10-7-13(40-38-36-26)18(19(25)16(10)17(12)20)24-23-11-3-2-9(6-15(11)44(32,33)34)43(30,31)5-4-35-41-39-37-27/h2-3,6-8,25-27H,4-5,20H2,1H3,(H,28,29)(H,32,33,34)/b22-21+,24-23+.

What are the key properties of 2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?

2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid has a molecular weight of 717.72 g/mol, XLogP of 4.29, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid is sourced from PubChem (CID 140535216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).