1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-1-ium-3-yl]piperazin-1-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-1-ium-3-yl]piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methyl-2-furyl)methyl]piperidin-1-ium-3-yl]piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methyl-2-furanyl)methyl]-3-piperidin-1-iumyl]piperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-1-ium-3-yl]piperazin-1-ium Traditional Name: 1-[(3S)-1-[(5-methyl-2-furyl)methyl]piperidin-1-ium-3-yl]-4-piperonyl-piperazin-4-ium Formula: C23H33N3O3+2 MolecularWeight: 399.52642

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(O1)C[NH+]2CCCC(C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC=C(O1)C[NH+]2CCC[C@@H](C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H31N3O3/c1-18-4-6-21(29-18)16-25-8-2-3-20(15-25)26-11-9-24(10-12-26)14-19-5-7-22-23(13-19)28-17-27-22/h4-7,13,20H,2-3,8-12,14-17H2,1H3/p+2/t20-/m0/s1