beta-Homobetaine methyl ester
Basic information
- CAS
16271-53-7- Standard SMILES
COC(=O)CC[N+](C)(C)C- InChIKey
FHHONAJFFKMUQV-UHFFFAOYSA-N- Molecular formula
- C7H16NO2+
- Average molar mass
- 146.21 g/mol
- Monoisotopic mass
- 146.11810375
Overview
reversed carboxyl analog of acetylcholine; structure given in first source
Names & identifiers
- Preferred name
- beta-Homobetaine methyl ester
- IUPAC
- (3-methoxy-3-oxopropyl)-trimethylazanium
- English name
- beta-homobetaine methyl ester
- Molecular formula
- C7H16NO2+
- Molecular weight
- 146.21
Names & synonyms
BHBME16271-53-7beta-Homobetaine methyl esterRefChem:119384(3-methoxy-3-oxopropyl)-trimethylazanium1-Propanaminium, 3-methoxy-N,N,N-trimethyl-3-oxo-CHEMBL1209504SCHEMBL1236947CHEMBL1229224DTXSID60936730BDBM504164853-methoxy-N,N,N-trimethyl-3-oxopropan-1-aminium
Database identifiers
- CAS
16271-53-7- PubChem CID
- 27989
- DTXSID
DTXSID60936730- ChEMBL
CHEMBL1209504、CHEMBL1229224- Nikkaji
- J238.927D
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 1
- Complexity
- 115
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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