[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl]-[(4-piperidin-1-ylsulfonylphenyl)methyl]azanium

Systemtic Name: [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl]-[(4-piperidin-1-ylsulfonylphenyl)methyl]azanium Openeye Name: [(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl]-[[4-(1-piperidylsulfonyl)phenyl]methyl]ammonium CAS Name: [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[[4-(1-piperidinylsulfonyl)phenyl]methyl]ammonium IUPAC Name: [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(4-piperidin-1-ylsulfonylphenyl)methyl]azanium Traditional Name: [(1S)-2-keto-1-methyl-2-(piperonylamino)ethyl]-(4-piperidinosulfonylbenzyl)ammonium Formula: C23H30N3O5S+ MolecularWeight: 460.5664

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)[NH2+]CC3=CC=C(C=C3)S(=O)(=O)N4CCCCC4

Isomeric SMILES

C[C@@H](C(=O)NCC1=CC2=C(C=C1)OCO2)[NH2+]CC3=CC=C(C=C3)S(=O)(=O)N4CCCCC4

InChI

InChI=1S/C23H29N3O5S/c1-17(23(27)25-15-19-7-10-21-22(13-19)31-16-30-21)24-14-18-5-8-20(9-6-18)32(28,29)26-11-3-2-4-12-26/h5-10,13,17,24H,2-4,11-12,14-16H2,1H3,(H,25,27)/p+1/t17-/m0/s1