2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate

C27H49N3O2 — CID 177390412

About 2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate

2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate (PubChem CID 177390412) has the molecular formula C27H49N3O2 and a molecular weight of 447.71 g/mol. Its IUPAC name is 2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate
• PubChem CID: 177390412
• Molecular Formula: C27H49N3O2
• Molecular Weight: 447.71 g/mol
• Exact Mass: 447.38
• IUPAC Name: 2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate
• SMILES: CCC/C=C/CCCCCCCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)[O-]
• InChI: InChI=1S/C27H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-29-22-24-30(26,23-21-28)25-27(31)32/h4-5,22,24H,2-3,6-21,23,25,28H2,1H3/b5-4+
• InChIKey: NLAZHRRJWFCPOI-SNAWJCMRSA-N
• XLogP: 5.60
• TPSA: 78.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.71
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate?

The IUPAC name of 2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate (CID 177390412) is 2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate.

What is the SMILES notation for 2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate?

The canonical SMILES for 2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate is CCC/C=C/CCCCCCCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)[O-].

What is the InChIKey of 2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate?

The InChIKey is NLAZHRRJWFCPOI-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-29-22-24-30(26,23-21-28)25-27(31)32/h4-5,22,24H,2-3,6-21,23,25,28H2,1H3/b5-4+.

What are the key properties of 2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate?

2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate has a molecular weight of 447.71 g/mol, XLogP of 5.60, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate is sourced from PubChem (CID 177390412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).