(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(diphenylmethyl)piperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(diphenylmethyl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-2-(4-benzhydrylpiperazin-1-ium-1-yl)-N-(1,3-benzodioxol-5-yl)propanamide CAS Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(diphenylmethyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-2-(4-benzhydrylpiperazin-1-ium-1-yl)-N-(1,3-benzodioxol-5-yl)propanamide Traditional Name: (2S)-2-(4-benzhydrylpiperazin-1-ium-1-yl)-N-(1,3-benzodioxol-5-yl)propionamide Formula: C27H30N3O3+ MolecularWeight: 444.5454

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC2=C(C=C1)OCO2)[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

C[C@@H](C(=O)NC1=CC2=C(C=C1)OCO2)[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C27H29N3O3/c1-20(27(31)28-23-12-13-24-25(18-23)33-19-32-24)29-14-16-30(17-15-29)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,20,26H,14-17,19H2,1H3,(H,28,31)/p+1/t20-/m0/s1