(2S)-2-(6-chloranylbenzotriazol-1-yl)oxy-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-1-one

Systemtic Name: (2S)-2-(6-chloranylbenzotriazol-1-yl)oxy-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-1-one Openeye Name: (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(6-chlorobenzotriazol-1-yl)oxy-propan-1-one CAS Name: (2S)-2-[(6-chloro-1-benzotriazolyl)oxy]-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]-1-propanone IUPAC Name: (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(6-chlorobenzotriazol-1-yl)oxypropan-1-one Traditional Name: (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(6-chlorobenzotriazol-1-yl)oxy-propan-1-one Formula: C20H23ClN5O2+ MolecularWeight: 400.88192

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)ON3C4=C(C=CC(=C4)Cl)N=N3

Isomeric SMILES

C[C@@H](C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)ON3C4=C(C=CC(=C4)Cl)N=N3

InChI

InChI=1S/C20H22ClN5O2/c1-15(28-26-19-13-17(21)7-8-18(19)22-23-26)20(27)25-11-9-24(10-12-25)14-16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/p+1/t15-/m0/s1