Basic information
- CAS
54112-84-4- Standard SMILES
CC[NH+](CCCC(C)Cl)CCOC(=O)c1cc(OC)c(OC)c(OC)c1.O=C([O-])C(=O)O- InChIKey
URILAFSRXOZGRO-UHFFFAOYSA-N- Molecular formula
- C21H32ClNO9
- Average molar mass
- 477.9 g/mol
- Monoisotopic mass
- 477.1765593
Names & identifiers
- Preferred name
- Benzoic acid, 3,4,5-trimethoxy-, 2-((5-chloropentyl)ethylamino)ethyl ester, oxalate
- IUPAC
- 4-chloropentyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;2-hydroxy-2-oxoacetate
Names & synonyms
Benzoic acid, 3,4,5-trimethoxy-, 2-((5-chloropentyl)ethylamino)ethyl ester, oxalate3,4,5-Trimethoxybenzoic acid 2-((5-chloropentyl)ethylamino)ethyl ester oxalate54112-84-4RefChem:326997
Database identifiers
- CAS
54112-84-4- PubChem CID
- 41006
Properties
Computed structural properties
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 13
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 462
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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