Basic information
- CAS
54112-81-1- Standard SMILES
CC[NH+](CCCCl)CCOC(=O)c1cc(OC)c(OC)c(OC)c1.O=C([O-])C(=O)O- InChIKey
BZRMPLXAEATOGI-UHFFFAOYSA-N- Molecular formula
- C19H28ClNO9
- Average molar mass
- 449.9 g/mol
- Monoisotopic mass
- 449.1452592
Names & identifiers
- Preferred name
- Benzoic acid, 3,4,5-trimethoxy-, 2-((3-chloropropyl)ethylamino)ethyl ester, oxalate
- IUPAC
- 3-chloropropyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;2-hydroxy-2-oxoacetate
Names & synonyms
Benzoic acid, 3,4,5-trimethoxy-, 2-((3-chloropropyl)ethylamino)ethyl ester, oxalate54112-81-1DTXSID302024593,4,5-Trimethoxybenzoic acid 2-((3-chloropropyl)ethylamino)ethyl ester oxalateRefChem:326994DTXCID801249503-Chloro-N-ethyl-N-{2-[(3,4,5-trimethoxybenzoyl)oxy]ethyl}propan-1-aminium hydrogen ethanedioate
Database identifiers
- CAS
54112-81-1- PubChem CID
- 41002
- DTXSID
DTXSID30202459
Properties
Computed structural properties
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 422
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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