4-(3-cyano-7,8-dimethyl-quinolin-1-ium-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carbothioamide

Systemtic Name: 4-(3-cyano-7,8-dimethyl-quinolin-1-ium-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carbothioamide Openeye Name: 4-(3-cyano-7,8-dimethyl-quinolin-1-ium-2-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-diazepane-1-carbothioamide CAS Name: 4-(3-cyano-7,8-dimethyl-2-quinolin-1-iumyl)-N-[[(2S)-2-oxolanyl]methyl]-1,4-diazepane-1-carbothioamide IUPAC Name: 4-(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carbothioamide Traditional Name: 4-(3-cyano-7,8-dimethyl-quinolin-1-ium-2-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-diazepane-1-carbothioamide Formula: C23H30N5OS+ MolecularWeight: 424.5822

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)C=C(C(=[NH+]2)N3CCCN(CC3)C(=S)NCC4CCCO4)C#N)C

Isomeric SMILES

CC1=C(C2=C(C=C1)C=C(C(=[NH+]2)N3CCCN(CC3)C(=S)NC[C@@H]4CCCO4)C#N)C

InChI

InChI=1S/C23H29N5OS/c1-16-6-7-18-13-19(14-24)22(26-21(18)17(16)2)27-8-4-9-28(11-10-27)23(30)25-15-20-5-3-12-29-20/h6-7,13,20H,3-5,8-12,15H2,1-2H3,(H,25,30)/p+1/t20-/m0/s1