2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol

C24H21N5O9S2 — CID 135992795

About 2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol

2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol (PubChem CID 135992795) has the molecular formula C24H21N5O9S2 and a molecular weight of 587.59 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol.

Molecular Properties

• Compound Name: 2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol
• PubChem CID: 135992795
• Molecular Formula: C24H21N5O9S2
• Molecular Weight: 587.59 g/mol
• Exact Mass: 587.08
• IUPAC Name: 2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol
• SMILES: CNc1ccc2c(O)c(/N=N/c3cc(OC)c(/N=N/c4ccc(SOOO)cc4)cc3O)c(SOOO)cc2c1
• InChI: InChI=1S/C24H21N5O9S2/c1-25-15-5-8-17-13(9-15)10-22(40-38-36-33)23(24(17)31)29-27-18-12-21(34-2)19(11-20(18)30)28-26-14-3-6-16(7-4-14)39-37-35-32/h3-12,25,30-33H,1-2H3/b28-26+,29-27+
• InChIKey: FHLHXWITXXDMEE-TUUFZWAFSA-N
• XLogP: 7.99
• TPSA: 188.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.59
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol?

The IUPAC name of 2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol (CID 135992795) is 2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol.

What is the SMILES notation for 2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol?

The canonical SMILES for 2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol is CNc1ccc2c(O)c(/N=N/c3cc(OC)c(/N=N/c4ccc(SOOO)cc4)cc3O)c(SOOO)cc2c1.

What is the InChIKey of 2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol?

The InChIKey is FHLHXWITXXDMEE-TUUFZWAFSA-N. The full InChI is InChI=1S/C24H21N5O9S2/c1-25-15-5-8-17-13(9-15)10-22(40-38-36-33)23(24(17)31)29-27-18-12-21(34-2)19(11-20(18)30)28-26-14-3-6-16(7-4-14)39-37-35-32/h3-12,25,30-33H,1-2H3/b28-26+,29-27+.

What are the key properties of 2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol?

2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol has a molecular weight of 587.59 g/mol, XLogP of 7.99, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-hydroxy-5-methoxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-(methylamino)-3-(trioxidanylsulfanyl)naphthalen-1-ol is sourced from PubChem (CID 135992795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).