Basic information
- CAS
54112-88-8- Standard SMILES
CC[NH+](CCCCCCCl)CCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cl.O=C([O-])C(=O)O- InChIKey
NCASJZRTBSFUEU-UHFFFAOYSA-N- Molecular formula
- C22H35Cl2NO9
- Average molar mass
- 528.4 g/mol
- Monoisotopic mass
- 527.1688871
Names & identifiers
- Preferred name
- Benzoic acid, 3,4,5-trimethoxy-, 2-((6-chlorohexyl)ethylamino)ethyl ester, oxalate
- IUPAC
- 6-chlorohexyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;2-hydroxy-2-oxoacetate;hydrochloride
Names & synonyms
Benzoic acid, 3,4,5-trimethoxy-, 2-((6-chlorohexyl)ethylamino)ethyl ester, oxalate54112-88-8DTXSID402024603,4,5-Trimethoxybenzoic acid 2-((6-chlorohexyl)ethylamino)ethyl ester oxalateRefChem:326998DTXCID401249516-Chloro-N-ethyl-N-{2-[(3,4,5-trimethoxybenzoyl)oxy]ethyl}hexan-1-aminium hydrogen ethanedioate--hydrogen chloride (1/1/1)
Database identifiers
- CAS
54112-88-8- PubChem CID
- 41009
- DTXSID
DTXSID40202460
Properties
Computed structural properties
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 15
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 463
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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