(2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-4-methylsulfanyl-butanoate

Systemtic Name: (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-4-methylsulfanyl-butanoate Openeye Name: (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ammonio]-4-methylsulfanyl-butanoate CAS Name: (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ammonio]-4-(methylthio)butanoate IUPAC Name: (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-4-methylsulfanylbutanoate Traditional Name: (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ammonio]-4-(methylthio)butyrate Formula: C16H22N2O2S MolecularWeight: 306.42308

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=CC=CC=C2C(=[NH+]C(CCSC)C(=O)[O-])N1)C

Isomeric SMILES

CC1(CC2=CC=CC=C2C(=[NH+][C@H](CCSC)C(=O)[O-])N1)C

InChI

InChI=1S/C16H22N2O2S/c1-16(2)10-11-6-4-5-7-12(11)14(18-16)17-13(15(19)20)8-9-21-3/h4-7,13H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t13-/m1/s1