(5S)-5-[3-[2-(benzotriazol-2-yl)-4-methyl-phenoxy]prop-1-ynyl]-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Systemtic Name: (5S)-5-[3-[2-(benzotriazol-2-yl)-4-methyl-phenoxy]prop-1-ynyl]-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium Openeye Name: (5S)-5-[3-[2-(benzotriazol-2-yl)-4-methyl-phenoxy]prop-1-ynyl]-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium CAS Name: (5S)-5-[3-[2-(2-benzotriazolyl)-4-methylphenoxy]prop-1-ynyl]-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium IUPAC Name: (5S)-5-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]prop-1-ynyl]-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium Traditional Name: (5S)-5-[3-[2-(benzotriazol-2-yl)-4-methyl-phenoxy]prop-1-ynyl]-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxol[4,5-g]isoquinolin-6-ium Formula: C28H27N4O4+ MolecularWeight: 483.53838

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OCC#CC2C3=C(C4=C(C=C3CC[NH+]2C)OCO4)OC)N5N=C6C=CC=CC6=N5

Isomeric SMILES

CC1=CC(=C(C=C1)OCC#C[C@H]2C3=C(C4=C(C=C3CC[NH+]2C)OCO4)OC)N5N=C6C=CC=CC6=N5

InChI

InChI=1S/C28H26N4O4/c1-18-10-11-24(23(15-18)32-29-20-7-4-5-8-21(20)30-32)34-14-6-9-22-26-19(12-13-31(22)2)16-25-27(28(26)33-3)36-17-35-25/h4-5,7-8,10-11,15-16,22H,12-14,17H2,1-3H3/p+1/t22-/m0/s1