3,4-Dihydro-6,7-dimethoxy-1-[p-(isopropylsulfonyl)phenyl]isoquinoline, hydrochloride

SpectraBase Compound ID	1ZTmkECNeW3
InChI	InChI=1S/C20H23NO4S.ClH/c1-13(2)26(22,23)16-7-5-14(6-8-16)20-17-12-19(25-4)18(24-3)11-15(17)9-10-21-20;/h5-8,11-13H,9-10H2,1-4H3;1H
InChIKey	UWEVNSHCZNCLTI-UHFFFAOYSA-N Google Search
Mol Weight	409.93 g/mol
Molecular Formula	C20H24ClNO4S
Exact Mass	409.111457 g/mol

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SpectraBase Spectrum ID	LUWGe9yLBho
Name	3,4-Dihydro-6,7-dimethoxy-1-[p-(isopropylsulfonyl)phenyl]isoquinoline, hydrochloride
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	409.111457127 u
Formula	C20H24ClNO4S
InChI	InChI=1S/C20H23NO4S.ClH/c1-13(2)26(22,23)16-7-5-14(6-8-16)20-17-12-19(25-4)18(24-3)11-15(17)9-10-21-20;/h5-8,11-13H,9-10H2,1-4H3;1H
InChIKey	UWEVNSHCZNCLTI-UHFFFAOYSA-N
Molecular Weight	409.928 g/mol
SMILES	Cl.C=12C=C(C(=CC1C(=NCC2)C=1C=CC(=CC1)S(=O)(=O)C(C)C)OC)OC
Spectrum/Structure Validation Score (Raman)	0.903321