[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-cyano-3-methyl-butan-2-yl]-bis(phenylmethyl)azanium

Systemtic Name: [(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-cyano-3-methyl-butan-2-yl]-bis(phenylmethyl)azanium Openeye Name: [(1R)-1-[(R)-1,3-benzodioxol-5-yl(cyano)methyl]-2-methyl-propyl]-dibenzyl-ammonium CAS Name: [(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-cyano-3-methylbutan-2-yl]-bis(phenylmethyl)ammonium IUPAC Name: [(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-cyano-3-methylbutan-2-yl]-dibenzylazanium Traditional Name: [(1R)-1-[(R)-1,3-benzodioxol-5-yl(cyano)methyl]-2-methyl-propyl]-dibenzyl-ammonium Formula: C27H29N2O2+ MolecularWeight: 413.53136

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(C#N)C1=CC2=C(C=C1)OCO2)[NH+](CC3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)[C@H]([C@H](C#N)C1=CC2=C(C=C1)OCO2)[NH+](CC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C27H28N2O2/c1-20(2)27(24(16-28)23-13-14-25-26(15-23)31-19-30-25)29(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-15,20,24,27H,17-19H2,1-2H3/p+1/t24-,27-/m1/s1