Benzoic acid, 3,4,5-trimethoxy-, 2-ethyldecahydro-5-isoquinolyl ester, hydrobromide

(2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide

CAS: 4512-87-2

Molecular Formula	`C21H32BrNO5`
Molecular Weight	458.4 g/mol
Topological Polar Surface Area	58.4 A2
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	6
Rotatable Bonds	7
Exact Mass	457.1464
Heavy Atoms	28
Complexity	473.0

Chemical Identifiers

CAS Number	4512-87-2
SMILES	`CC[NH+]1CCC2C(C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Br-]`
InChIKey	`TWYKENCDQWRERH-UHFFFAOYSA-N`

📖 Product Overview

Benzoic acid, 3,4,5-trimethoxy-, 2-ethyldecahydro-5-isoquinolyl ester, hydrobromide (CAS: 4512-87-2) is a chemical compound with molecular formula C21H32BrNO5 and molecular weight 458.4 g/mol. Its IUPAC systematic name is (2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide. Topological Polar Surface Area 58.4 A2 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 6 Rotatable Bonds 7 Exact Mass 457.1464 Heavy Atoms 28 Complexity 473.0 InChI Key: TWYKENCDQWRERH-UHFFFAOYSA-N. SMILES: CC[NH+]1CCC2C(C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Br-].

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