N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

C27H52N3O+ — CID 101331656

About N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (PubChem CID 101331656) has the molecular formula C27H52N3O+ and a molecular weight of 434.73 g/mol. Its IUPAC name is N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• PubChem CID: 101331656
• Molecular Formula: C27H52N3O+
• Molecular Weight: 434.73 g/mol
• Exact Mass: 434.41
• IUPAC Name: N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
• SMILES: CCCC/C=C/CCCCCCCCCCCCC1NC=C[N+]1(CC)C(C)NC(C)=O
• InChI: InChI=1S/C27H51N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-28-23-24-30(27,6-2)25(3)29-26(4)31/h9-10,23-25,27-28H,5-8,11-22H2,1-4H3/p+1/b10-9+
• InChIKey: XDIYIJSJLBNXSD-MDZDMXLPSA-O
• XLogP: 7.13
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.73
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The IUPAC name of N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (CID 101331656) is N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

What is the SMILES notation for N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The canonical SMILES for N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is CCCC/C=C/CCCCCCCCCCCCC1NC=C[N+]1(CC)C(C)NC(C)=O.

What is the InChIKey of N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

The InChIKey is XDIYIJSJLBNXSD-MDZDMXLPSA-O. The full InChI is InChI=1S/C27H51N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-28-23-24-30(27,6-2)25(3)29-26(4)31/h9-10,23-25,27-28H,5-8,11-22H2,1-4H3/p+1/b10-9+.

What are the key properties of N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?

N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide has a molecular weight of 434.73 g/mol, XLogP of 7.13, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is sourced from PubChem (CID 101331656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).