N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide

C30H32N4O6S — CID 91277947

About N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide

N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide (PubChem CID 91277947) has the molecular formula C30H32N4O6S and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide
• PubChem CID: 91277947
• Molecular Formula: C30H32N4O6S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.20
• IUPAC Name: N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide
• SMILES: C=CCc1c(OCCCCNC(=O)c2ccc(/N=N/Cc3ccccc3SOOO)nc2)ccc2c1CCCC2=O
• InChI: InChI=1S/C30H32N4O6S/c1-2-8-25-23-10-7-11-26(35)24(23)14-15-27(25)38-18-6-5-17-31-30(36)22-13-16-29(32-19-22)34-33-20-21-9-3-4-12-28(21)41-40-39-37/h2-4,9,12-16,19,37H,1,5-8,10-11,17-18,20H2,(H,31,36)/b34-33+
• InChIKey: BQCKDYNVQZPTOR-JEIPZWNWSA-N
• XLogP: 6.63
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide (CID 91277947) is N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide is C=CCc1c(OCCCCNC(=O)c2ccc(/N=N/Cc3ccccc3SOOO)nc2)ccc2c1CCCC2=O.

What is the InChIKey of N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide?

The InChIKey is BQCKDYNVQZPTOR-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H32N4O6S/c1-2-8-25-23-10-7-11-26(35)24(23)14-15-27(25)38-18-6-5-17-31-30(36)22-13-16-29(32-19-22)34-33-20-21-9-3-4-12-28(21)41-40-39-37/h2-4,9,12-16,19,37H,1,5-8,10-11,17-18,20H2,(H,31,36)/b34-33+.

What are the key properties of N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide?

N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide has a molecular weight of 576.68 g/mol, XLogP of 6.63, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide is sourced from PubChem (CID 91277947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).