1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-nitropyrazol-1-yl)butan-1-one

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-nitropyrazol-1-yl)butan-1-one Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-nitropyrazol-1-yl)butan-1-one CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-4-(4-nitro-1-pyrazolyl)-1-butanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(4-nitropyrazol-1-yl)butan-1-one Traditional Name: 4-(4-nitropyrazol-1-yl)-1-(4-piperonylpiperazin-4-ium-1-yl)butan-1-one Formula: C19H24N5O5+ MolecularWeight: 402.42436

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCCN4C=C(C=N4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCCN4C=C(C=N4)[N+](=O)[O-]

InChI

InChI=1S/C19H23N5O5/c25-19(2-1-5-23-13-16(11-20-23)24(26)27)22-8-6-21(7-9-22)12-15-3-4-17-18(10-15)29-14-28-17/h3-4,10-11,13H,1-2,5-9,12,14H2/p+1