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

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(1-methyl-4-pyrazolyl)methyl]-3-piperidin-1-iumyl]piperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]piperazin-1-ium Traditional Name: 1-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]-4-piperonyl-piperazin-4-ium Formula: C22H33N5O2+2 MolecularWeight: 399.52972

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C=N1)C[NH+]2CCCC(C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CN1C=C(C=N1)C[NH+]2CCC[C@@H](C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H31N5O2/c1-24-13-19(12-23-24)15-26-6-2-3-20(16-26)27-9-7-25(8-10-27)14-18-4-5-21-22(11-18)29-17-28-21/h4-5,11-13,20H,2-3,6-10,14-17H2,1H3/p+2/t20-/m0/s1