1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]pent-4-en-1-one

Systemtic Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]pent-4-en-1-one Openeye Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-1-piperidyl]pent-4-en-1-one CAS Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-piperidinyl]-4-penten-1-one IUPAC Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]pent-4-en-1-one Traditional Name: 1-[(3S)-3-(4-piperonylpiperazin-1-ium-1-yl)piperidino]pent-4-en-1-one Formula: C22H32N3O3+ MolecularWeight: 386.50778

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H31N3O3/c1-2-3-6-22(26)25-9-4-5-19(16-25)24-12-10-23(11-13-24)15-18-7-8-20-21(14-18)28-17-27-20/h2,7-8,14,19H,1,3-6,9-13,15-17H2/p+1/t19-/m0/s1