2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid

C7H12N3O2+ — CID 134387922

IUPAC2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid
SMILESNCCn1cc[n+](CC(=O)O)c1
InChIInChI=1S/C7H11N3O2/c8-1-2-9-3-4-10(6-9)5-7(11)12/h3-4,6H,1-2,5,8H2/p+1
InChIKeyIPDHSCVSEUNTMF-UHFFFAOYSA-O
MW170.19 g/mol
LogP-1.18
Rot. Bonds4

About 2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid

2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid (PubChem CID 134387922) has the molecular formula C7H12N3O2+ and a molecular weight of 170.19 g/mol. Its IUPAC name is 2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid
PubChem CID134387922
Molecular FormulaC7H12N3O2+
Molecular Weight170.19 g/mol
Exact Mass170.09
IUPAC Name2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid
SMILESNCCn1cc[n+](CC(=O)O)c1
InChIInChI=1S/C7H11N3O2/c8-1-2-9-3-4-10(6-9)5-7(11)12/h3-4,6H,1-2,5,8H2/p+1
InChIKeyIPDHSCVSEUNTMF-UHFFFAOYSA-O
XLogP-1.18
TPSA72.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid
CID 132547918
2-(3-undecylimidazol-1-ium-1-yl)acetic acid
CID 132547916
2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide
CID 162515239
amino 2-(3-propylimidazol-1-ium-1-yl)acetate
CID 123676796
2-(3-octadecylimidazol-1-ium-1-yl)acetamide
CID 101244526
2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid
CID 123923396
2-(3-butylimidazol-1-ium-1-yl)acetohydrazide
CID 176507232
carbanide;carbanylium;bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane
CID 162272402
bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid
CID 162301167
4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol
CID 126665002
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride
CID 45045359

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid (CID 134387922) is 2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid is NCCn1cc[n+](CC(=O)O)c1.
What is the InChIKey of 2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid?
The InChIKey is IPDHSCVSEUNTMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11N3O2/c8-1-2-9-3-4-10(6-9)5-7(11)12/h3-4,6H,1-2,5,8H2/p+1.
What are the key properties of 2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid?
2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid has a molecular weight of 170.19 g/mol, XLogP of -1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 134387922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).