2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid

C26H48N3O2+ — CID 101325887

IUPAC2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid
SMILESCCCCCCCC/C=C/CCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)O
InChIInChI=1S/C26H47N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-28-21-23-29(25,22-20-27)24-26(30)31/h9-10,21,23H,2-8,11-20,22,24,27H2,1H3/p+1/b10-9+
InChIKeyDXOKNPBUHZFOBD-MDZDMXLPSA-O
MW434.69 g/mol
LogP6.55
Rot. Bonds21

About 2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid

2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid (PubChem CID 101325887) has the molecular formula C26H48N3O2+ and a molecular weight of 434.69 g/mol. Its IUPAC name is 2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid
PubChem CID101325887
Molecular FormulaC26H48N3O2+
Molecular Weight434.69 g/mol
Exact Mass434.37
IUPAC Name2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid
SMILESCCCCCCCC/C=C/CCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)O
InChIInChI=1S/C26H47N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-28-21-23-29(25,22-20-27)24-26(30)31/h9-10,21,23H,2-8,11-20,22,24,27H2,1H3/p+1/b10-9+
InChIKeyDXOKNPBUHZFOBD-MDZDMXLPSA-O
XLogP6.55
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-aminoethyl)-2-[(E)-tridec-7-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325704
2-[1-(2-aminoethyl)-2-[(E)-tricos-8-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326045
2-[1-(2-aminoethyl)-2-[(E)-icos-5-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325919
2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326005
2-[1-(2-aminoethyl)-2-[(E)-icos-8-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325922
2-[1-(2-aminoethyl)-2-[(E)-docos-14-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326008
2-[1-(2-aminoethyl)-2-[(E)-icos-10-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325924
2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325929
2-[1-(2-aminoethyl)-2-[(E)-tridec-8-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325705
2-[1-(2-aminoethyl)-2-[(E)-heptadec-3-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325812
2-[1-(2-aminoethyl)-2-pentadecylimidazol-1-ium-1-yl]acetic acid
CID 101325557
2-[1-(2-aminoethyl)-2-[(E)-docos-19-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326013

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid (CID 101325887) is 2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid is CCCCCCCC/C=C/CCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)O.
What is the InChIKey of 2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid?
The InChIKey is DXOKNPBUHZFOBD-MDZDMXLPSA-O. The full InChI is InChI=1S/C26H47N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-28-21-23-29(25,22-20-27)24-26(30)31/h9-10,21,23H,2-8,11-20,22,24,27H2,1H3/p+1/b10-9+.
What are the key properties of 2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid?
2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid has a molecular weight of 434.69 g/mol, XLogP of 6.55, 21 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)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 101325887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).