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

Systemtic Name: 1-[4-[(2S)-butan-2-yl]phenyl]-3-[(3-chloranyl-2-methyl-phenyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-prop-1-en-1-olate Openeye Name: 3-(3-chloro-2-methyl-anilino)-1-[4-[(1S)-1-methylpropyl]phenyl]-2-pyridin-1-ium-1-yl-3-thioxo-prop-1-en-1-olate CAS Name: 1-[4-[(2S)-butan-2-yl]phenyl]-3-(3-chloro-2-methylanilino)-2-(1-pyridin-1-iumyl)-3-sulfanylidene-1-propen-1-olate IUPAC Name: 1-[4-[(2S)-butan-2-yl]phenyl]-3-(3-chloro-2-methylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate Traditional Name: 3-(3-chloro-2-methyl-anilino)-1-[4-[(1S)-1-methylpropyl]phenyl]-2-pyridin-1-ium-1-yl-3-thioxo-prop-1-en-1-olate Formula: C25H25ClN2OS MolecularWeight: 436.9968

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

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)/t17-/m0/s1