N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide

C36H61N5O6 — CID 118549113

About N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide

N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide (PubChem CID 118549113) has the molecular formula C36H61N5O6 and a molecular weight of 659.91 g/mol. Its IUPAC name is N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide
• PubChem CID: 118549113
• Molecular Formula: C36H61N5O6
• Molecular Weight: 659.91 g/mol
• Exact Mass: 659.46
• IUPAC Name: N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](O)/C=C/CCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
• InChI: InChI=1S/C36H61N5O6/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25-34(44)38-31(29-42)33(43)24-21-18-15-12-11-14-17-20-23-28-37-30-26-27-32(41(45)46)36-35(30)39-47-40-36/h21,24,26-27,31,33,37,42-43H,2-20,22-23,25,28-29H2,1H3,(H,38,44)/b24-21+/t31-,33-/m0/s1
• InChIKey: HAZAHCGCCQBJLM-GFJXLKPYSA-N
• XLogP: 8.54
• TPSA: 163.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.91
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide?

The IUPAC name of N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide (CID 118549113) is N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide.

What is the SMILES notation for N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide?

The canonical SMILES for N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](O)/C=C/CCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12.

What is the InChIKey of N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide?

The InChIKey is HAZAHCGCCQBJLM-GFJXLKPYSA-N. The full InChI is InChI=1S/C36H61N5O6/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25-34(44)38-31(29-42)33(43)24-21-18-15-12-11-14-17-20-23-28-37-30-26-27-32(41(45)46)36-35(30)39-47-40-36/h21,24,26-27,31,33,37,42-43H,2-20,22-23,25,28-29H2,1H3,(H,38,44)/b24-21+/t31-,33-/m0/s1.

What are the key properties of N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide?

N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide has a molecular weight of 659.91 g/mol, XLogP of 8.54, 30 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide is sourced from PubChem (CID 118549113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).