2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate

C20H37N3O2 — CID 177478708

IUPAC2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate
SMILESCCCCCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)[O-]
InChIInChI=1S/C20H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-22-15-17-23(19,16-14-21)18-20(24)25/h15,17H,2-14,16,18,21H2,1H3
InChIKeyOUFOLBPOROKTTN-UHFFFAOYSA-N
MW351.54 g/mol
LogP3.10
Rot. Bonds16

About 2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate

2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate (PubChem CID 177478708) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate
PubChem CID177478708
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Name2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate
SMILESCCCCCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)[O-]
InChIInChI=1S/C20H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-22-15-17-23(19,16-14-21)18-20(24)25/h15,17H,2-14,16,18,21H2,1H3
InChIKeyOUFOLBPOROKTTN-UHFFFAOYSA-N
XLogP3.10
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-aminoethyl)-2-[(E)-heptadec-8-enyl]imidazol-1-ium-1-yl]acetate
CID 177388340
2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate
CID 177428340
2-[1-(2-aminoethyl)-2-[(E)-nonadec-3-enyl]imidazol-1-ium-1-yl]acetate
CID 177387176
2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate
CID 177390412
2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate
CID 177466706
2-[1-(2-aminoethyl)-2-pentadecylimidazol-1-ium-1-yl]acetic acid
CID 101325557
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)-icos-8-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325922
2-[1-(2-aminoethyl)-2-[(E)-tridec-7-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325704
2-[1-(2-aminoethyl)-2-[(E)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326005
2-[1-(2-aminoethyl)-2-[(E)-docos-14-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326008

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate?
The IUPAC name of 2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate (CID 177478708) is 2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate?
The canonical SMILES for 2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate is CCCCCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)[O-].
What is the InChIKey of 2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate?
The InChIKey is OUFOLBPOROKTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-22-15-17-23(19,16-14-21)18-20(24)25/h15,17H,2-14,16,18,21H2,1H3.
What are the key properties of 2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate?
2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate has a molecular weight of 351.54 g/mol, XLogP of 3.10, 16 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-tridecylimidazol-1-ium-1-yl]acetate is sourced from PubChem (CID 177478708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).