5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-oxidanylidene-pentanoate

Systemtic Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-oxidanylidene-pentanoate Openeye Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-oxo-pentanoate CAS Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-5-oxopentanoate IUPAC Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-oxopentanoate Traditional Name: 5-keto-5-(4-piperonylpiperazin-4-ium-1-yl)valerate Formula: C17H22N2O5 MolecularWeight: 334.36698

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H22N2O5/c20-16(2-1-3-17(21)22)19-8-6-18(7-9-19)11-13-4-5-14-15(10-13)24-12-23-14/h4-5,10H,1-3,6-9,11-12H2,(H,21,22)