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

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

CAS: 54112-86-6

Molecular Formula	`C21H32BrNO9`
Molecular Weight	522.4 g/mol
Topological Polar Surface Area	136.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	9
Rotatable Bonds	13
Exact Mass	521.12604
Heavy Atoms	32
Complexity	462.0

Chemical Identifiers

CAS Number	54112-86-6
SMILES	`CC[NH+](CCCC(C)Br)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O`
InChIKey	`JHQWBFZNLAQGIA-UHFFFAOYSA-N`

📖 Product Overview

Benzoic acid, 3,4,5-trimethoxy-, 2-((5-bromopentyl)ethylamino)ethyl ester, oxalate (CAS: 54112-86-6) is a chemical compound with molecular formula C21H32BrNO9 and molecular weight 522.4 g/mol. Its IUPAC systematic name is 4-bromopentyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;2-hydroxy-2-oxoacetate. Topological Polar Surface Area 136.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 9 Rotatable Bonds 13 Exact Mass 521.12604 Heavy Atoms 32 Complexity 462.0 InChI Key: JHQWBFZNLAQGIA-UHFFFAOYSA-N. SMILES: CC[NH+](CCCC(C)Br)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O.

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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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