4-[[2-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-5-chloranyl-phenyl]methyl]piperazin-4-ium-2-one

Systemtic Name: 4-[[2-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-5-chloranyl-phenyl]methyl]piperazin-4-ium-2-one Openeye Name: 4-[[2-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-5-chloro-phenyl]methyl]piperazin-4-ium-2-one CAS Name: 4-[[2-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-2-piperazin-4-iumone IUPAC Name: 4-[[2-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]piperazin-4-ium-2-one Traditional Name: 4-[2-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-5-chloro-benzyl]piperazin-4-ium-2-one Formula: C20H32ClN3O3+2 MolecularWeight: 397.93938

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC(COC2=C(C=C(C=C2)Cl)C[NH+]3CCNC(=O)C3)O

Isomeric SMILES

C1CCC[NH+](CC1)C[C@@H](COC2=C(C=C(C=C2)Cl)C[NH+]3CCNC(=O)C3)O

InChI

InChI=1S/C20H30ClN3O3/c21-17-5-6-19(16(11-17)12-24-10-7-22-20(26)14-24)27-15-18(25)13-23-8-3-1-2-4-9-23/h5-6,11,18,25H,1-4,7-10,12-15H2,(H,22,26)/p+2/t18-/m0/s1