5-[(3E)-4-(4-ethoxyphenyl)-2-oxo-3-butenyl]-4-methoxy-6,6-dimethyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

SpectraBase Compound ID	Ccf7hAFPh8O
InChI	InChI=1S/C25H30NO5.HI/c1-5-29-20-10-7-17(8-11-20)6-9-19(27)15-21-23-18(12-13-26(21,2)3)14-22-24(25(23)28-4)31-16-30-22;/h6-11,14,21H,5,12-13,15-16H2,1-4H3;1H/q+1;/p-1/b9-6+;
InChIKey	CIWAFXHZCWMNCQ-MLBSPLJJSA-M Google Search
Mol Weight	551.42 g/mol
Molecular Formula	C25H30INO5
Exact Mass	551.116868 g/mol

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SpectraBase Spectrum ID	8IyGrOx6RCJ
Name	5-[(3E)-4-(4-ethoxyphenyl)-2-oxo-3-butenyl]-4-methoxy-6,6-dimethyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
Author	A.V.Yarkov, IPAC, Russia
Copyright	Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI	InChI=1S/C25H30NO5.HI/c1-5-29-20-10-7-17(8-11-20)6-9-19(27)15-21-23-18(12-13-26(21,2)3)14-22-24(25(23)28-4)31-16-30-22;/h6-11,14,21H,5,12-13,15-16H2,1-4H3;1H/q+1;/p-1/b9-6+;
InChIKey	CIWAFXHZCWMNCQ-MLBSPLJJSA-M
NMR Offset	15.5012
NMR Spectrometer Frequency	300.135
Observed nucleus	1H
Origin	1H_UBI-VK_18310_3603
Owner	Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State	soluted
Solvent	DMSO-d6
Source File Reference	VendorID: 116017; Labnumber: NC98SP32-1109; VK_ID: VK-003604
Synonyms	5-[4-(4-ethoxyphenyl)-2-oxo-3-butenyl]-4-methoxy-6,6-dimethyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
Temperature	315 °C