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

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-phenethylpiperidin-1-ium-3-yl]piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-phenethylpiperidin-1-ium-3-yl]piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-phenethyl-3-piperidin-1-iumyl]piperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-phenethylpiperidin-1-ium-3-yl]piperazin-1-ium Traditional Name: 1-[(3S)-1-phenethylpiperidin-1-ium-3-yl]-4-piperonyl-piperazin-4-ium Formula: C25H35N3O2+2 MolecularWeight: 409.5643

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CCC2=CC=CC=C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CCC2=CC=CC=C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H33N3O2/c1-2-5-21(6-3-1)10-12-26-11-4-7-23(19-26)28-15-13-27(14-16-28)18-22-8-9-24-25(17-22)30-20-29-24/h1-3,5-6,8-9,17,23H,4,7,10-16,18-20H2/p+2/t23-/m0/s1