2-methyl-4-[4-[(1S)-1-(4-phenoxyphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde

Systemtic Name: 2-methyl-4-[4-[(1S)-1-(4-phenoxyphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde Openeye Name: 2-methyl-4-[4-[(1S)-1-(4-phenoxyphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde CAS Name: 2-methyl-4-[4-[(1S)-1-(4-phenoxyphenyl)ethyl]-1-piperazin-4-iumyl]benzaldehyde IUPAC Name: 2-methyl-4-[4-[(1S)-1-(4-phenoxyphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde Traditional Name: 2-methyl-4-[4-[(1S)-1-(4-phenoxyphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde Formula: C26H29N2O2+ MolecularWeight: 401.52066

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)N2CC[NH+](CC2)C(C)C3=CC=C(C=C3)OC4=CC=CC=C4)C=O

Isomeric SMILES

CC1=C(C=CC(=C1)N2CC[NH+](CC2)[C@@H](C)C3=CC=C(C=C3)OC4=CC=CC=C4)C=O

InChI

InChI=1S/C26H28N2O2/c1-20-18-24(11-8-23(20)19-29)28-16-14-27(15-17-28)21(2)22-9-12-26(13-10-22)30-25-6-4-3-5-7-25/h3-13,18-19,21H,14-17H2,1-2H3/p+1/t21-/m0/s1