4-chloranylbenzenethiolate; 1-(1-ethylpiperazin-1-ium-1-yl)-1-phenyl-butan-2-ol

Systemtic Name: 4-chloranylbenzenethiolate; 1-(1-ethylpiperazin-1-ium-1-yl)-1-phenyl-butan-2-ol Openeye Name: 4-chlorobenzenethiolate; 1-(1-ethylpiperazin-1-ium-1-yl)-1-phenyl-butan-2-ol CAS Name: 4-chlorobenzenethiolate; 1-(1-ethyl-1-piperazin-1-iumyl)-1-phenyl-2-butanol IUPAC Name: 4-chlorobenzenethiolate; 1-(1-ethylpiperazin-1-ium-1-yl)-1-phenylbutan-2-ol Traditional Name: 4-chlorobenzenethiolate; 1-(1-ethylpiperazin-1-ium-1-yl)-1-phenyl-butan-2-ol Formula: C22H31ClN2OS MolecularWeight: 407.01234

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(C1=CC=CC=C1)[N+]2(CCNCC2)CC)O.C1=CC(=CC=C1[S-])Cl

Isomeric SMILES

CCC(C(C1=CC=CC=C1)[N+]2(CCNCC2)CC)O.C1=CC(=CC=C1[S-])Cl

InChI

InChI=1S/C16H27N2O.C6H5ClS/c1-3-15(19)16(14-8-6-5-7-9-14)18(4-2)12-10-17-11-13-18;7-5-1-3-6(8)4-2-5/h5-9,15-17,19H,3-4,10-13H2,1-2H3;1-4,8H/q+1;/p-1