2-(Acetyloxy)-3-carboxy-N,N,N-trimethylpropan-1-aminium

HCID 2

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Basic information

CAS: 7559-18-4
Standard SMILES: CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-UHFFFAOYSA-O
Molecular formula: C9H18NO4+
Average molar mass: 204.24 g/mol
Monoisotopic mass: 204.12358306

Names & identifiers

Preferred name: 2-(Acetyloxy)-3-carboxy-N,N,N-trimethylpropan-1-aminium
IUPAC: (2-acetyloxy-3-carboxypropyl)-trimethylazanium

Names & synonyms

DTXSID408595547559-18-42-(acetyloxy)-3-carboxy-N,N,N-trimethylpropan-1-aminiumRefChem:1061414DTXCID50196881[2-(ACETYLOXY)-3-CARBOXYPROPYL]TRIMETHYLAZANIUM1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, inner salt5080-50-2SCHEMBL3259109CHEMBL1625375ALBB-032444AKOS024284761

Show more names

ST079275NS00015026(3R)-3-acetyloxy-4-(trimethylamino)butanoic acidR-(-)-2-ACETOXY-3-CARBOXY-N,N,N-TRIMETHYL-1-PROPANAMINIUM HYDROCHLORIDE

Database identifiers

CAS: 7559-18-4
PubChem CID: 2
DTXSID: DTXSID40859554
ChEMBL: CHEMBL1625375
Nikkaji: J526.835D

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 1
Complexity: 219

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