(4S)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione

Systemtic Name: (4S)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione Openeye Name: (4S)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione CAS Name: (4S)-2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-morpholin-4-iumyl)propyliminomethyl]-4H-isoquinoline-1,3-dione IUPAC Name: (4S)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione Traditional Name: (4S)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-2-piperonyl-4H-isoquinoline-1,3-quinone Formula: C25H28N3O5+ MolecularWeight: 450.50692

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1CCCN=CC2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1COCC[NH+]1CCCN=C[C@@H]2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H27N3O5/c29-24-20-5-2-1-4-19(20)21(15-26-8-3-9-27-10-12-31-13-11-27)25(30)28(24)16-18-6-7-22-23(14-18)33-17-32-22/h1-2,4-7,14-15,21H,3,8-13,16-17H2/p+1/t21-/m1/s1