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

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

CAS: 54112-81-1

Molecular Formula	`C19H28ClNO9`
Molecular Weight	449.9 g/mol
Topological Polar Surface Area	136.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	9
Rotatable Bonds	12
Exact Mass	449.14526
Heavy Atoms	30
Complexity	422.0

Chemical Identifiers

CAS Number	54112-81-1
SMILES	`CC[NH+](CCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O`
InChIKey	`BZRMPLXAEATOGI-UHFFFAOYSA-N`

📖 Product Overview

Benzoic acid, 3,4,5-trimethoxy-, 2-((3-chloropropyl)ethylamino)ethyl ester, oxalate (CAS: 54112-81-1) is a chemical compound with molecular formula C19H28ClNO9 and molecular weight 449.9 g/mol. Its IUPAC systematic name is 3-chloropropyl-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 12 Exact Mass 449.14526 Heavy Atoms 30 Complexity 422.0 InChI Key: BZRMPLXAEATOGI-UHFFFAOYSA-N. SMILES: CC[NH+](CCCCl)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.C(=O)(C(=O)[O-])O.

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