ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane

C36H48N4O4S — CID 137046301

About ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane

ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane (PubChem CID 137046301) has the molecular formula C36H48N4O4S and a molecular weight of 632.87 g/mol. Its IUPAC name is ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane.

Molecular Properties

• Compound Name: ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane
• PubChem CID: 137046301
• Molecular Formula: C36H48N4O4S
• Molecular Weight: 632.87 g/mol
• Exact Mass: 632.34
• IUPAC Name: ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane
• SMILES: C/N=N/c1ccc(/N=N/c2c(SOOO)cc3ccccc3c2O)cc1.CC.CC.CC.CCC.c1ccc2ccccc2c1
• InChI: InChI=1S/C17H14N4O4S.C10H8.C3H8.3C2H6/c1-18-19-12-6-8-13(9-7-12)20-21-16-15(26-25-24-23)10-11-4-2-3-5-14(11)17(16)22;1-2-6-10-8-4-3-7-9(10)5-1;1-3-2;3*1-2/h2-10,22-23H,1H3;1-8H;3H2,1-2H3;3*1-2H3/b19-18+,21-20+
• InChIKey: RBSSZCAOZJUNJJ-DNDOTTKZSA-N
• XLogP: 13.44
• TPSA: 108.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.87
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane?

The IUPAC name of ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane (CID 137046301) is ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane.

What is the SMILES notation for ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane?

The canonical SMILES for ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane is C/N=N/c1ccc(/N=N/c2c(SOOO)cc3ccccc3c2O)cc1.CC.CC.CC.CCC.c1ccc2ccccc2c1.

What is the InChIKey of ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane?

The InChIKey is RBSSZCAOZJUNJJ-DNDOTTKZSA-N. The full InChI is InChI=1S/C17H14N4O4S.C10H8.C3H8.3C2H6/c1-18-19-12-6-8-13(9-7-12)20-21-16-15(26-25-24-23)10-11-4-2-3-5-14(11)17(16)22;1-2-6-10-8-4-3-7-9(10)5-1;1-3-2;3*1-2/h2-10,22-23H,1H3;1-8H;3H2,1-2H3;3*1-2H3/b19-18+,21-20+;;;;;.

What are the key properties of ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane?

ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane has a molecular weight of 632.87 g/mol, XLogP of 13.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane is sourced from PubChem (CID 137046301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).