1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethyl-pyrrol-3-yl]-2-isoquinolin-2-ium-2-yl-ethanone

Systemtic Name: 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethyl-pyrrol-3-yl]-2-isoquinolin-2-ium-2-yl-ethanone Openeye Name: 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethyl-pyrrol-3-yl]-2-isoquinolin-2-ium-2-yl-ethanone CAS Name: 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethyl-3-pyrrolyl]-2-(2-isoquinolin-2-iumyl)ethanone IUPAC Name: 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-isoquinolin-2-ium-2-ylethanone Traditional Name: 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethyl-pyrrol-3-yl]-2-isoquinolin-2-ium-2-yl-ethanone Formula: C26H25N2O3+ MolecularWeight: 413.4883

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2COC3=CC=CC=C3O2)C)C(=O)C[N+]4=CC5=CC=CC=C5C=C4

Isomeric SMILES

CC1=CC(=C(N1C[C@H]2COC3=CC=CC=C3O2)C)C(=O)C[N+]4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C26H25N2O3/c1-18-13-23(24(29)16-27-12-11-20-7-3-4-8-21(20)14-27)19(2)28(18)15-22-17-30-25-9-5-6-10-26(25)31-22/h3-14,22H,15-17H2,1-2H3/q+1/t22-/m0/s1