[2-(1,3-benzodioxol-5-ylmethylamino)-3-phenyl-propyl]oxidanium; 3-ethanoylsulfanyl-2-methyl-propanoate

Systemtic Name: [2-(1,3-benzodioxol-5-ylmethylamino)-3-phenyl-propyl]oxidanium; 3-ethanoylsulfanyl-2-methyl-propanoate Openeye Name: 3-acetylsulfanyl-2-methyl-propanoate; [2-(1,3-benzodioxol-5-ylmethylamino)-3-phenyl-propyl]oxonium CAS Name: 3-(acetylthio)-2-methylpropanoate; [2-(1,3-benzodioxol-5-ylmethylamino)-3-phenylpropyl]oxonium IUPAC Name: 3-acetylsulfanyl-2-methylpropanoate; [2-(1,3-benzodioxol-5-ylmethylamino)-3-phenylpropyl]oxidanium Traditional Name: 3-(acetylthio)-2-methyl-propionate; [3-phenyl-2-(piperonylamino)propyl]oxonium Formula: C23H29NO6S MolecularWeight: 447.54446

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CSC(=O)C)C(=O)[O-].C1OC2=C(O1)C=C(C=C2)CNC(CC3=CC=CC=C3)C[OH2+]

Isomeric SMILES

CC(CSC(=O)C)C(=O)[O-].C1OC2=C(O1)C=C(C=C2)CNC(CC3=CC=CC=C3)C[OH2+]

InChI

InChI=1S/C17H19NO3.C6H10O3S/c19-11-15(8-13-4-2-1-3-5-13)18-10-14-6-7-16-17(9-14)21-12-20-16;1-4(6(8)9)3-10-5(2)7/h1-7,9,15,18-19H,8,10-12H2;4H,3H2,1-2H3,(H,8,9)