N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide

C42H79N3O2 — CID 123190154

About N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide

N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide (PubChem CID 123190154) has the molecular formula C42H79N3O2 and a molecular weight of 658.11 g/mol. Its IUPAC name is N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide.

Molecular Properties

• Compound Name: N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
• PubChem CID: 123190154
• Molecular Formula: C42H79N3O2
• Molecular Weight: 658.11 g/mol
• Exact Mass: 657.62
• IUPAC Name: N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
• SMILES: CCCCCC=CCC=CCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C42H79N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-44-42(47)40(36-33-34-38-43)45-41(46)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,40H,3-11,13,15-16,21-39,43H2,1-2H3,(H,44,47)(H,45,46)
• InChIKey: DSGVHVYAOAHXEV-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.11
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide?

The IUPAC name of N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide (CID 123190154) is N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide.

What is the SMILES notation for N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide?

The canonical SMILES for N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide is CCCCCC=CCC=CCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCC=CCCCCCCCC.

What is the InChIKey of N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide?

The InChIKey is DSGVHVYAOAHXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H79N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-44-42(47)40(36-33-34-38-43)45-41(46)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,40H,3-11,13,15-16,21-39,43H2,1-2H3,(H,44,47)(H,45,46).

What are the key properties of N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide?

N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide has a molecular weight of 658.11 g/mol, XLogP of 11.57, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 123190154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).