1,3-benzodioxol-5-ylmethyl-[(2S)-1-[(3-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl]azanium

Systemtic Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-1-[(3-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl]azanium Openeye Name: 1,3-benzodioxol-5-ylmethyl-[(1S)-2-(3-cyanoanilino)-1-methyl-2-oxo-ethyl]ammonium CAS Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]ammonium IUPAC Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]azanium Traditional Name: [(1S)-2-(3-cyanoanilino)-2-keto-1-methyl-ethyl]-piperonyl-ammonium Formula: C18H18N3O3+ MolecularWeight: 324.35382

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC(=C1)C#N)[NH2+]CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=CC(=C1)C#N)[NH2+]CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C18H17N3O3/c1-12(18(22)21-15-4-2-3-13(7-15)9-19)20-10-14-5-6-16-17(8-14)24-11-23-16/h2-8,12,20H,10-11H2,1H3,(H,21,22)/p+1/t12-/m0/s1