4-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde

Systemtic Name: 4-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde Openeye Name: 4-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde CAS Name: 4-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-piperazin-4-iumyl]benzaldehyde IUPAC Name: 4-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde Traditional Name: 4-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]benzaldehyde Formula: C21H27N2O+ MolecularWeight: 323.45188

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(C)[NH+]2CCN(CC2)C3=CC=C(C=C3)C=O)C

Isomeric SMILES

CC1=C(C=C(C=C1)[C@H](C)[NH+]2CCN(CC2)C3=CC=C(C=C3)C=O)C

InChI

InChI=1S/C21H26N2O/c1-16-4-7-20(14-17(16)2)18(3)22-10-12-23(13-11-22)21-8-5-19(15-24)6-9-21/h4-9,14-15,18H,10-13H2,1-3H3/p+1/t18-/m0/s1