(E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide

C40H75N3O — CID 161246813

About (E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide

(E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide (PubChem CID 161246813) has the molecular formula C40H75N3O and a molecular weight of 614.06 g/mol. Its IUPAC name is (E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide
• PubChem CID: 161246813
• Molecular Formula: C40H75N3O
• Molecular Weight: 614.06 g/mol
• Exact Mass: 613.59
• IUPAC Name: (E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC1=NCCN1CCNC(=O)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C40H75N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-37-43(39)38-36-42-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3,(H,42,44)/b19-17-,20-18+
• InChIKey: VASZKKUIFVKZER-YAFCTCPESA-N
• XLogP: 11.89
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.06
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	1
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 (E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide?

The IUPAC name of (E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide (CID 161246813) is (E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide.

What is the SMILES notation for (E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide?

The canonical SMILES for (E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC1=NCCN1CCNC(=O)CCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of (E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide?

The InChIKey is VASZKKUIFVKZER-YAFCTCPESA-N. The full InChI is InChI=1S/C40H75N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-37-43(39)38-36-42-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3,(H,42,44)/b19-17-,20-18+.

What are the key properties of (E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide?

(E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide has a molecular weight of 614.06 g/mol, XLogP of 11.89, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide is sourced from PubChem (CID 161246813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).