N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide

C42H78N4O2 — CID 59866761

About N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide

N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide (PubChem CID 59866761) has the molecular formula C42H78N4O2 and a molecular weight of 671.11 g/mol. Its IUPAC name is N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
• PubChem CID: 59866761
• Molecular Formula: C42H78N4O2
• Molecular Weight: 671.11 g/mol
• Exact Mass: 670.61
• IUPAC Name: N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
• SMILES: CCCCCCCC/C=C/CCCCCCCCNC(=O)C(Cc1cnc[nH]1)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H78N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-42(48)40(36-39-37-43-38-45-39)46-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37-38,40H,3-16,18,20-36H2,1-2H3,(H,43,45)(H,44,48)(H,46,47)/b19-17+
• InChIKey: PBZVFQBKLKMEJY-HTXNQAPBSA-N
• XLogP: 11.85
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.11
LogP ≤ 5	11.85
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-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide?

The IUPAC name of N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide (CID 59866761) is N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide.

What is the SMILES notation for N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide?

The canonical SMILES for N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide is CCCCCCCC/C=C/CCCCCCCCNC(=O)C(Cc1cnc[nH]1)NC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide?

The InChIKey is PBZVFQBKLKMEJY-HTXNQAPBSA-N. The full InChI is InChI=1S/C42H78N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-42(48)40(36-39-37-43-38-45-39)46-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37-38,40H,3-16,18,20-36H2,1-2H3,(H,43,45)(H,44,48)(H,46,47)/b19-17+.

What are the key properties of N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide?

N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide has a molecular weight of 671.11 g/mol, XLogP of 11.85, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide is sourced from PubChem (CID 59866761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).