(4S)-2-(4-ethoxyphenyl)-4-(3-pyrrolidin-1-ium-1-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione

Systemtic Name: (4S)-2-(4-ethoxyphenyl)-4-(3-pyrrolidin-1-ium-1-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione Openeye Name: (4S)-2-(4-ethoxyphenyl)-4-(3-pyrrolidin-1-ium-1-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione CAS Name: (4S)-2-(4-ethoxyphenyl)-4-[3-(1-pyrrolidin-1-iumyl)propyliminomethyl]-4H-isoquinoline-1,3-dione IUPAC Name: (4S)-2-(4-ethoxyphenyl)-4-(3-pyrrolidin-1-ium-1-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione Traditional Name: (4S)-2-p-phenetyl-4-(3-pyrrolidin-1-ium-1-ylpropyliminomethyl)-4H-isoquinoline-1,3-quinone Formula: C25H30N3O3+ MolecularWeight: 420.524

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)N2C(=O)C(C3=CC=CC=C3C2=O)C=NCCC[NH+]4CCCC4

Isomeric SMILES

CCOC1=CC=C(C=C1)N2C(=O)[C@@H](C3=CC=CC=C3C2=O)C=NCCC[NH+]4CCCC4

InChI

InChI=1S/C25H29N3O3/c1-2-31-20-12-10-19(11-13-20)28-24(29)22-9-4-3-8-21(22)23(25(28)30)18-26-14-7-17-27-15-5-6-16-27/h3-4,8-13,18,23H,2,5-7,14-17H2,1H3/p+1/t23-/m1/s1