2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium

C16H27N2O7+ — CID 121364923

IUPAC2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium
SMILESCC(=O)Oc1ccccc1C(=O)O.C[N+](C)(C)CCO.NCC(=O)O
InChIInChI=1S/C9H8O4.C5H14NO.C2H5NO2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-6(2,3)4-5-7;3-1-2(4)5/h2-5H,1H3,(H,11,12);7H,4-5H2,1-3H3;1,3H2,(H,4,5)/q;+1;
InChIKeyHEFIBSJOUDWSIO-UHFFFAOYSA-N
MW359.40 g/mol
LogP0.02
Rot. Bonds5

About 2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium

2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium (PubChem CID 121364923) has the molecular formula C16H27N2O7+ and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium
PubChem CID121364923
Molecular FormulaC16H27N2O7+
Molecular Weight359.40 g/mol
Exact Mass359.18
IUPAC Name2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium
SMILESCC(=O)Oc1ccccc1C(=O)O.C[N+](C)(C)CCO.NCC(=O)O
InChIInChI=1S/C9H8O4.C5H14NO.C2H5NO2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-6(2,3)4-5-7;3-1-2(4)5/h2-5H,1H3,(H,11,12);7H,4-5H2,1-3H3;1,3H2,(H,4,5)/q;+1;
InChIKeyHEFIBSJOUDWSIO-UHFFFAOYSA-N
XLogP0.02
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium 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-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 174928429
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 66976703
2-acetyloxybenzoic acid;1-phenylbutan-2-one
CID 174706328
CID 67770189
CID 67770189
tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
CID 140907134
CID 67784645
CID 67784645

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium (CID 121364923) is 2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium is CC(=O)Oc1ccccc1C(=O)O.C[N+](C)(C)CCO.NCC(=O)O.
What is the InChIKey of 2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is HEFIBSJOUDWSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C5H14NO.C2H5NO2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-6(2,3)4-5-7;3-1-2(4)5/h2-5H,1H3,(H,11,12);7H,4-5H2,1-3H3;1,3H2,(H,4,5)/q;+1;.
What are the key properties of 2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium?
2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 359.40 g/mol, XLogP of 0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 121364923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).