2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid

C29H54N3O2+ — CID 101326005

About 2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid

2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid (PubChem CID 101326005) has the molecular formula C29H54N3O2+ and a molecular weight of 476.77 g/mol. Its IUPAC name is 2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid
• PubChem CID: 101326005
• Molecular Formula: C29H54N3O2+
• Molecular Weight: 476.77 g/mol
• Exact Mass: 476.42
• IUPAC Name: 2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid
• SMILES: CCCCCCCCCC/C=C/CCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)O
• InChI: InChI=1S/C29H53N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-31-24-26-32(28,25-23-30)27-29(33)34/h11-12,24,26H,2-10,13-23,25,27,30H2,1H3/p+1/b12-11+
• InChIKey: LEAPNELCZZDGEK-VAWYXSNFSA-O
• XLogP: 7.72
• TPSA: 75.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.77
LogP ≤ 5	7.72
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-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid?

The IUPAC name of 2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid (CID 101326005) is 2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid.

What is the SMILES notation for 2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid?

The canonical SMILES for 2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid is CCCCCCCCCC/C=C/CCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)O.

What is the InChIKey of 2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid?

The InChIKey is LEAPNELCZZDGEK-VAWYXSNFSA-O. The full InChI is InChI=1S/C29H53N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-31-24-26-32(28,25-23-30)27-29(33)34/h11-12,24,26H,2-10,13-23,25,27,30H2,1H3/p+1/b12-11+.

What are the key properties of 2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid?

2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid has a molecular weight of 476.77 g/mol, XLogP of 7.72, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 101326005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).