4-[4-[(1S)-1-(2,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-3-methyl-benzaldehyde

Systemtic Name: 4-[4-[(1S)-1-(2,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-3-methyl-benzaldehyde Openeye Name: 4-[4-[(1S)-1-(2,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-3-methyl-benzaldehyde CAS Name: 4-[4-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-piperazin-4-iumyl]-3-methylbenzaldehyde IUPAC Name: 4-[4-[(1S)-1-(2,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-3-methylbenzaldehyde Traditional Name: 4-[4-[(1S)-1-(2,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-3-methyl-benzaldehyde Formula: C22H29N2O+ MolecularWeight: 337.47846

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N2O/c1-16-5-7-21(17(2)13-16)19(4)23-9-11-24(12-10-23)22-8-6-20(15-25)14-18(22)3/h5-8,13-15,19H,9-12H2,1-4H3/p+1/t19-/m0/s1