1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]piperazin-1-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-(1,4-dithiepan-6-yl)-3-piperidin-1-iumyl]piperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]piperazin-1-ium Traditional Name: 1-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-4-piperonyl-piperazin-4-ium Formula: C22H35N3O2S2+2 MolecularWeight: 437.6622

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)C2CSCCSC2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1C[C@@H](C[NH+](C1)C2CSCCSC2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H33N3O2S2/c1-2-19(14-25(5-1)20-15-28-10-11-29-16-20)24-8-6-23(7-9-24)13-18-3-4-21-22(12-18)27-17-26-21/h3-4,12,19-20H,1-2,5-11,13-17H2/p+2/t19-/m0/s1