2-chloranyl-N-[(2S)-4-methylsulfanyl-1-oxidanylidene-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-2-yl]-4-nitro-benzamide

Systemtic Name: 2-chloranyl-N-[(2S)-4-methylsulfanyl-1-oxidanylidene-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-2-yl]-4-nitro-benzamide Openeye Name: 2-chloro-N-[(1S)-3-methylsulfanyl-1-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)propyl]-4-nitro-benzamide CAS Name: 2-chloro-N-[(2S)-4-(methylthio)-1-oxo-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]butan-2-yl]-4-nitrobenzamide IUPAC Name: 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-2-yl]-4-nitrobenzamide Traditional Name: 2-chloro-N-[(1S)-3-(methylthio)-1-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)propyl]-4-nitro-benzamide Formula: C21H25ClN5O4S+ MolecularWeight: 478.9723

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)N1CCN(CC1)C2=CC=CC=[NH+]2)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl

Isomeric SMILES

CSCC[C@@H](C(=O)N1CCN(CC1)C2=CC=CC=[NH+]2)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C21H24ClN5O4S/c1-32-13-7-18(24-20(28)16-6-5-15(27(30)31)14-17(16)22)21(29)26-11-9-25(10-12-26)19-4-2-3-8-23-19/h2-6,8,14,18H,7,9-13H2,1H3,(H,24,28)/p+1/t18-/m0/s1