N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide

C31H36N4O6S — CID 91067983

About N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide

N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide (PubChem CID 91067983) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide
• PubChem CID: 91067983
• Molecular Formula: C31H36N4O6S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.24
• IUPAC Name: N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide
• SMILES: C=CCc1c(OCCCCCNC(=O)c2ccc(/N=N/Cc3ccccc3S(O)(O)O)nc2)ccc2c1CCCC2=O
• InChI: InChI=1S/C31H36N4O6S/c1-2-9-26-24-11-8-12-27(36)25(24)15-16-28(26)41-19-7-3-6-18-32-31(37)23-14-17-30(33-20-23)35-34-21-22-10-4-5-13-29(22)42(38,39)40/h2,4-5,10,13-17,20,38-40H,1,3,6-9,11-12,18-19,21H2,(H,32,37)/b35-34+
• InChIKey: NCZJALQJELEMQI-XAHDOWKMSA-N
• XLogP: 7.17
• TPSA: 153.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide?

The IUPAC name of N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide (CID 91067983) is N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide is C=CCc1c(OCCCCCNC(=O)c2ccc(/N=N/Cc3ccccc3S(O)(O)O)nc2)ccc2c1CCCC2=O.

What is the InChIKey of N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide?

The InChIKey is NCZJALQJELEMQI-XAHDOWKMSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-2-9-26-24-11-8-12-27(36)25(24)15-16-28(26)41-19-7-3-6-18-32-31(37)23-14-17-30(33-20-23)35-34-21-22-10-4-5-13-29(22)42(38,39)40/h2,4-5,10,13-17,20,38-40H,1,3,6-9,11-12,18-19,21H2,(H,32,37)/b35-34+.

What are the key properties of N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide?

N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide has a molecular weight of 592.72 g/mol, XLogP of 7.17, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide is sourced from PubChem (CID 91067983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).