Benzoic acid, 3,4,5-trimethoxy-, 1'-ethyl-4'-(N-ethyl-N-phenethylamino)butyl ester, hydrochloride

HCID 43283

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Basic information

CAS: 60491-27-2
Standard SMILES: CCC(CCC[NH+](CC)CCc1ccccc1)OC(=O)c1cc(OC)c(OC)c(OC)c1.[Cl-]
InChIKey: MWKGTERQJQSUGB-UHFFFAOYSA-N
Molecular formula: C26H38ClNO5
Average molar mass: 480 g/mol
Monoisotopic mass: 479.243851

Names & identifiers

Preferred name: Benzoic acid, 3,4,5-trimethoxy-, 1'-ethyl-4'-(N-ethyl-N-phenethylamino)butyl ester, hydrochloride
IUPAC: ethyl-(2-phenylethyl)-[4-(3,4,5-trimethoxybenzoyl)oxyhexyl]azanium chloride

Names & synonyms

60491-27-2Benzoic acid, 3,4,5-trimethoxy-, 1'-ethyl-4'-(N-ethyl-N-phenethylamino)butyl ester, hydrochlorideRefChem:10789991'-Ethyl-4'-(N-ethyl-2''-phenylethylamino)butyl-3,4,5-trimethoxybenzoate hydrochlorideCSAT 131NSC 522804

Database identifiers

CAS: 60491-27-2
PubChem CID: 43283

Properties

Computed structural properties

Topological polar surface area: 58.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 15
Heavy atoms: 33
Formal charge: 0
Complexity: 496

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