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

Systemtic Name: 4-[[2-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-5-chloranyl-phenyl]methyl]piperazine-1-carbaldehyde Openeye Name: 4-[[2-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-5-chloro-phenyl]methyl]piperazine-1-carbaldehyde CAS Name: 4-[[2-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1-piperazinecarboxaldehyde IUPAC Name: 4-[[2-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]piperazine-1-carbaldehyde Traditional Name: 4-[2-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-5-chloro-benzyl]piperazine-1-carbaldehyde Formula: C21H33ClN3O3+ MolecularWeight: 410.95802

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC(COC2=C(C=C(C=C2)Cl)CN3CCN(CC3)C=O)O

Isomeric SMILES

C1CCC[NH+](CC1)C[C@@H](COC2=C(C=C(C=C2)Cl)CN3CCN(CC3)C=O)O

InChI

InChI=1S/C21H32ClN3O3/c22-19-5-6-21(18(13-19)14-24-9-11-25(17-26)12-10-24)28-16-20(27)15-23-7-3-1-2-4-8-23/h5-6,13,17,20,27H,1-4,7-12,14-16H2/p+1/t20-/m0/s1