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

C44H83N5 — CID 6437314

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

2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]ethanamine (PubChem CID 6437314) has the molecular formula C44H83N5 and a molecular weight of 682.18 g/mol. Its IUPAC name is 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]ethanamine.

Molecular Properties

• Compound Name: 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]ethanamine
• PubChem CID: 6437314
• Molecular Formula: C44H83N5
• Molecular Weight: 682.18 g/mol
• Exact Mass: 681.66
• IUPAC Name: 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]ethanamine
• SMILES: CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCNCCN1CCN=C1CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C44H83N5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-46-37-41-48(43)39-35-45-36-40-49-42-38-47-44(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45H,3-16,21-42H2,1-2H3/b19-17+,20-18+
• InChIKey: SHYGBSBJZGNMJT-XPWSMXQVSA-N
• XLogP: 12.08
• TPSA: 43.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.18
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]ethanamine (CID 6437314) is 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]ethanamine.

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

The canonical SMILES for 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]ethanamine is CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCNCCN1CCN=C1CCCCCCC/C=C/CCCCCCCC.

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

The InChIKey is SHYGBSBJZGNMJT-XPWSMXQVSA-N. The full InChI is InChI=1S/C44H83N5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-46-37-41-48(43)39-35-45-36-40-49-42-38-47-44(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45H,3-16,21-42H2,1-2H3/b19-17+,20-18+.

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

2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]ethanamine has a molecular weight of 682.18 g/mol, XLogP of 12.08, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]ethanamine is sourced from PubChem (CID 6437314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).