Benzoic acid, 3,4,5-trimethoxy-, 2-((6-chlorohexyl)ethylamino)ethyl ester, oxalate

6-chlorohexyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;2-hydroxy-2-oxoacetate;hydrochloride

CAS: 54112-88-8

Molecular Formula	`C22H35Cl2NO9`
Molecular Weight	528.4 g/mol
Topological Polar Surface Area	136.0 A2
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	9
Rotatable Bonds	15
Exact Mass	527.1689
Heavy Atoms	34
Complexity	463.0

Chemical Identifiers

CAS Number	54112-88-8
SMILES	`CC[NH+](CCCCCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O.Cl`
InChIKey	`NCASJZRTBSFUEU-UHFFFAOYSA-N`

📖 Product Overview

Benzoic acid, 3,4,5-trimethoxy-, 2-((6-chlorohexyl)ethylamino)ethyl ester, oxalate (CAS: 54112-88-8) is a chemical compound with molecular formula C22H35Cl2NO9 and molecular weight 528.4 g/mol. Its IUPAC systematic name is 6-chlorohexyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;2-hydroxy-2-oxoacetate;hydrochloride. Topological Polar Surface Area 136.0 A2 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 9 Rotatable Bonds 15 Exact Mass 527.1689 Heavy Atoms 34 Complexity 463.0 InChI Key: NCASJZRTBSFUEU-UHFFFAOYSA-N. SMILES: CC[NH+](CCCCCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O.Cl.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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