2-aminoacetate;1-ethyl-3-methylimidazol-3-ium

C8H15N3O2 — CID 55212081

IUPAC2-aminoacetate;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.NCC(=O)[O-]
InChIInChI=1S/C6H11N2.C2H5NO2/c1-3-8-5-4-7(2)6-8;3-1-2(4)5/h4-6H,3H2,1-2H3;1,3H2,(H,4,5)/q+1;/p-1
InChIKeyDVTRRYWFKKZCIE-UHFFFAOYSA-M
MW185.23 g/mol
LogP-1.97
Rot. Bonds2

About 2-aminoacetate;1-ethyl-3-methylimidazol-3-ium

2-aminoacetate;1-ethyl-3-methylimidazol-3-ium (PubChem CID 55212081) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-aminoacetate;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-aminoacetate;1-ethyl-3-methylimidazol-3-ium
PubChem CID55212081
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name2-aminoacetate;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.NCC(=O)[O-]
InChIInChI=1S/C6H11N2.C2H5NO2/c1-3-8-5-4-7(2)6-8;3-1-2(4)5/h4-6H,3H2,1-2H3;1,3H2,(H,4,5)/q+1;/p-1
InChIKeyDVTRRYWFKKZCIE-UHFFFAOYSA-M
XLogP-1.97
TPSA74.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetate;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of 2-aminoacetate;1-ethyl-3-methylimidazol-3-ium (CID 55212081) is 2-aminoacetate;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for 2-aminoacetate;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for 2-aminoacetate;1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1.NCC(=O)[O-].
What is the InChIKey of 2-aminoacetate;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is DVTRRYWFKKZCIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C2H5NO2/c1-3-8-5-4-7(2)6-8;3-1-2(4)5/h4-6H,3H2,1-2H3;1,3H2,(H,4,5)/q+1;/p-1.
What are the key properties of 2-aminoacetate;1-ethyl-3-methylimidazol-3-ium?
2-aminoacetate;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 185.23 g/mol, XLogP of -1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetate;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 55212081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).