N-tert-butyl-2-[4-[[(3S)-3-methyl-1-oxidanylidene-4H-isochromen-3-yl]carbonyl]piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[[(3S)-3-methyl-1-oxidanylidene-4H-isochromen-3-yl]carbonyl]piperazin-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(3S)-3-methyl-1-oxo-isochromane-3-carbonyl]piperazin-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[[(3S)-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-oxomethyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(3S)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]piperazin-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[(3S)-1-keto-3-methyl-isochroman-3-carbonyl]piperazin-1-ium-1-yl]acetamide Formula: C21H30N3O4+ MolecularWeight: 388.4806

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=CC=CC=C2C(=O)O1)C(=O)N3CC[NH+](CC3)CC(=O)NC(C)(C)C

Isomeric SMILES

C[C@]1(CC2=CC=CC=C2C(=O)O1)C(=O)N3CC[NH+](CC3)CC(=O)NC(C)(C)C

InChI

InChI=1S/C21H29N3O4/c1-20(2,3)22-17(25)14-23-9-11-24(12-10-23)19(27)21(4)13-15-7-5-6-8-16(15)18(26)28-21/h5-8H,9-14H2,1-4H3,(H,22,25)/p+1/t21-/m0/s1