2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid

C26H48N3O2+ — CID 101325865

About 2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid

2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid (PubChem CID 101325865) has the molecular formula C26H48N3O2+ and a molecular weight of 434.69 g/mol. Its IUPAC name is 2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid
• PubChem CID: 101325865
• Molecular Formula: C26H48N3O2+
• Molecular Weight: 434.69 g/mol
• Exact Mass: 434.37
• IUPAC Name: 2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid
• SMILES: CCCCCCCCCCCC/C=C/CCCCCC1=NC=C[N+]1(CC(=O)O)C(C)N
• InChI: InChI=1S/C26H47N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-21-22-29(25,24(2)27)23-26(30)31/h14-15,21-22,24H,3-13,16-20,23,27H2,1-2H3/p+1/b15-14+
• InChIKey: ZATDCVKXFUPKSZ-CCEZHUSRSA-O
• XLogP: 6.89
• TPSA: 75.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.69
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid?

The IUPAC name of 2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid (CID 101325865) is 2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid.

What is the SMILES notation for 2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid?

The canonical SMILES for 2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid is CCCCCCCCCCCC/C=C/CCCCCC1=NC=C[N+]1(CC(=O)O)C(C)N.

What is the InChIKey of 2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid?

The InChIKey is ZATDCVKXFUPKSZ-CCEZHUSRSA-O. The full InChI is InChI=1S/C26H47N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-21-22-29(25,24(2)27)23-26(30)31/h14-15,21-22,24H,3-13,16-20,23,27H2,1-2H3/p+1/b15-14+.

What are the key properties of 2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid?

2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid has a molecular weight of 434.69 g/mol, XLogP of 6.89, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 101325865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).