1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-prop-2-enylsulfonylpiperidin-3-yl]piperazin-4-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-prop-2-enylsulfonylpiperidin-3-yl]piperazin-4-ium Openeye Name: 1-[(3S)-1-allylsulfonyl-3-piperidyl]-4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-prop-2-enylsulfonyl-3-piperidinyl]piperazin-4-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-prop-2-enylsulfonylpiperidin-3-yl]piperazin-4-ium Traditional Name: 1-[(3S)-1-allylsulfonyl-3-piperidyl]-4-piperonyl-piperazin-1-ium Formula: C20H30N3O4S+ MolecularWeight: 408.5349

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Descriptors Computed from Structure

Canonical SMILES:

C=CCS(=O)(=O)N1CCCC(C1)[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C=CCS(=O)(=O)N1CCC[C@@H](C1)[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H29N3O4S/c1-2-12-28(24,25)23-7-3-4-18(15-23)22-10-8-21(9-11-22)14-17-5-6-19-20(13-17)27-16-26-19/h2,5-6,13,18H,1,3-4,7-12,14-16H2/p+1/t18-/m0/s1