2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole

C42H78N4 — CID 6437302

About 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole

2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole (PubChem CID 6437302) has the molecular formula C42H78N4 and a molecular weight of 639.11 g/mol. Its IUPAC name is 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole.

Molecular Properties

• Compound Name: 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole
• PubChem CID: 6437302
• Molecular Formula: C42H78N4
• Molecular Weight: 639.11 g/mol
• Exact Mass: 638.62
• IUPAC Name: 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole
• SMILES: CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCN1CCN=C1CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C42H78N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-43-35-37-45(41)39-40-46-38-36-44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3/b19-17+,20-18+
• InChIKey: ZPJHPPHUXAFAJL-XPWSMXQVSA-N
• XLogP: 12.49
• TPSA: 31.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.11
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole?

The IUPAC name of 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole (CID 6437302) is 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole.

What is the SMILES notation for 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole?

The canonical SMILES for 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole is CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCN1CCN=C1CCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole?

The InChIKey is ZPJHPPHUXAFAJL-XPWSMXQVSA-N. The full InChI is InChI=1S/C42H78N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-43-35-37-45(41)39-40-46-38-36-44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3/b19-17+,20-18+.

What are the key properties of 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole?

2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole has a molecular weight of 639.11 g/mol, XLogP of 12.49, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole is sourced from PubChem (CID 6437302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).