1,3-benzodioxol-5-ylmethyl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl]-methyl-azanium

Systemtic Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl]-methyl-azanium Openeye Name: 1,3-benzodioxol-5-ylmethyl-[(1S)-2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-methyl-2-oxo-ethyl]-methyl-ammonium CAS Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylammonium IUPAC Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium Traditional Name: [(1S)-2-(4-carbethoxy-3,5-dimethyl-1H-pyrrol-2-yl)-2-keto-1-methyl-ethyl]-methyl-piperonyl-ammonium Formula: C21H27N2O5+ MolecularWeight: 387.44948

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C)C(=O)C(C)[NH+](C)CC2=CC3=C(C=C2)OCO3)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)[C@H](C)[NH+](C)CC2=CC3=C(C=C2)OCO3)C

InChI

InChI=1S/C21H26N2O5/c1-6-26-21(25)18-12(2)19(22-13(18)3)20(24)14(4)23(5)10-15-7-8-16-17(9-15)28-11-27-16/h7-9,14,22H,6,10-11H2,1-5H3/p+1/t14-/m0/s1