3,5-dimethyl-4-[4-[(1S)-1-(4-phenoxyphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde

Systemtic Name: 3,5-dimethyl-4-[4-[(1S)-1-(4-phenoxyphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde Openeye Name: 3,5-dimethyl-4-[4-[(1S)-1-(4-phenoxyphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde CAS Name: 3,5-dimethyl-4-[4-[(1S)-1-(4-phenoxyphenyl)ethyl]-1-piperazin-4-iumyl]benzaldehyde IUPAC Name: 3,5-dimethyl-4-[4-[(1S)-1-(4-phenoxyphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde Traditional Name: 3,5-dimethyl-4-[4-[(1S)-1-(4-phenoxyphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde Formula: C27H31N2O2+ MolecularWeight: 415.54724

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1N2CC[NH+](CC2)C(C)C3=CC=C(C=C3)OC4=CC=CC=C4)C)C=O

Isomeric SMILES

CC1=CC(=CC(=C1N2CC[NH+](CC2)[C@@H](C)C3=CC=C(C=C3)OC4=CC=CC=C4)C)C=O

InChI

InChI=1S/C27H30N2O2/c1-20-17-23(19-30)18-21(2)27(20)29-15-13-28(14-16-29)22(3)24-9-11-26(12-10-24)31-25-7-5-4-6-8-25/h4-12,17-19,22H,13-16H2,1-3H3/p+1/t22-/m0/s1