N-[3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-ynyl]-3-nitro-aniline chloride

Systemtic Name: N-[3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-ynyl]-3-nitro-aniline chloride Openeye Name: N-[3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-ynyl]-3-nitro-aniline chloride CAS Name: N-[3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-ynyl]-3-nitroaniline chloride IUPAC Name: N-[3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-ynyl]-3-nitroaniline chloride Traditional Name: 3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxol[4,5-g]isoquinolin-6-ium-5-yl)prop-2-ynyl-(3-nitrophenyl)amine chloride Formula: C21H22ClN3O5 MolecularWeight: 431.86948

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCC2=CC3=C(C(=C2C1C#CCNC4=CC(=CC=C4)[N+](=O)[O-])OC)OCO3.[Cl-]

Isomeric SMILES

C[NH+]1CCC2=CC3=C(C(=C2C1C#CCNC4=CC(=CC=C4)[N+](=O)[O-])OC)OCO3.[Cl-]

InChI

InChI=1S/C21H21N3O5.ClH/c1-23-10-8-14-11-18-20(29-13-28-18)21(27-2)19(14)17(23)7-4-9-22-15-5-3-6-16(12-15)24(25)26;/h3,5-6,11-12,17,22H,8-10,13H2,1-2H3;1H