1-[4-[(2S)-butan-2-yl]phenyl]-3-[(3-chloranyl-2-methyl-phenyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-[4-[(2S)-butan-2-yl]phenyl]-3-[(3-chloranyl-2-methyl-phenyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(3-chloro-2-methyl-anilino)-1-[4-[(1S)-1-methylpropyl]phenyl]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 1-[4-[(2S)-butan-2-yl]phenyl]-3-(3-chloro-2-methylanilino)-3-mercapto-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 1-[4-[(2S)-butan-2-yl]phenyl]-3-(3-chloro-2-methylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 3-(3-chloro-2-methyl-anilino)-3-mercapto-1-[4-[(1S)-1-methylpropyl]phenyl]-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C25H26ClN2OS+ MolecularWeight: 438.00474

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)C(=O)C(=C(NC2=C(C(=CC=C2)Cl)C)S)[N+]3=CC=CC=C3

Isomeric SMILES

CC[C@H](C)C1=CC=C(C=C1)C(=O)C(=C(NC2=C(C(=CC=C2)Cl)C)S)[N+]3=CC=CC=C3

InChI

InChI=1S/C25H25ClN2OS/c1-4-17(2)19-11-13-20(14-12-19)24(29)23(28-15-6-5-7-16-28)25(30)27-22-10-8-9-21(26)18(22)3/h5-17H,4H2,1-3H3,(H-,27,29,30)/p+1/t17-/m0/s1