Chem
J-GLOBAL ID：201207016466646228   Nikkaji number：J3.054.548F

2,2′-[(1,8-Dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolinium]

2,2′-[(1,8-ジオキソ-4-オクテン-1,8-ジイル)ビス(オキシ-3,1-プロパンジイル)]ビス[1,2,3,4-テトラヒドロ-6,7-ジメトキシ-2-メチル-1-[(3,4,5-トリメトキシフェニル)メチル]イソキノリニウム]
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C58H80[N+]2O14
Molecular formula furigana： C58-H80-N2-O14
Molecular weight： 1029.277
InChI： InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2
InChI key： ILVYCEVXHALBSC-UHFFFAOYSA-N
SMILES： COc1cc2CC[N+](C)(CCCOC(=O)CCC=CCCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc3cc(OC)c(OC)c(OC)c3)C(Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC
Systematic name  (3)：
  • 2,2′-[(1,8-ジオキソ-4-オクテン-1,8-ジイル)ビス(オキシ-3,1-プロパンジイル)]ビス[1,2,3,4-テトラヒドロ-6,7-ジメトキシ-2-メチル-1-[(3,4,5-トリメトキシフェニル)メチル]イソキノリニウム]
  • 2-(3-{[8-(3-{6,7-ジメトキシ-2-メチル-1-[(3,4,5-トリメトキシフェニル)メチル]-1,2,3,4-テトラヒドロイソキノリン-2-イウム-2-イル}プロポキシ)-8-オキソオクタ-4-エノイル]オキシ}プロピル)-6,7-ジメトキシ-2-メチル-1-[(3,4,5-トリメトキシフェニル)メチル]-1,2,3,4-テトラヒドロイソキノリン-2-イウム
  • 2-(3-{[8-(3-{6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propoxy)-8-oxooct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
Other name (1)：
  • 2,2′-[(1,8-Dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolinium]
CAS registry number： 106791-40-6
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