(2R)-4-(1,3-benzodioxol-5-ylamino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxidanylidene-butanoate

Systemtic Name: (2R)-4-(1,3-benzodioxol-5-ylamino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxidanylidene-butanoate Openeye Name: (2R)-4-(1,3-benzodioxol-5-ylamino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-butanoate CAS Name: (2R)-4-(1,3-benzodioxol-5-ylamino)-2-(4-methyl-1-piperazine-1,4-diiumyl)-4-oxobutanoate IUPAC Name: (2R)-4-(1,3-benzodioxol-5-ylamino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate Traditional Name: (2R)-4-(1,3-benzodioxol-5-ylamino)-4-keto-2-(4-methylpiperazine-1,4-diium-1-yl)butyrate Formula: C16H22N3O5+ MolecularWeight: 336.36298

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CC[NH+](CC1)C(CC(=O)NC2=CC3=C(C=C2)OCO3)C(=O)[O-]

Isomeric SMILES

C[NH+]1CC[NH+](CC1)[C@H](CC(=O)NC2=CC3=C(C=C2)OCO3)C(=O)[O-]

InChI

InChI=1S/C16H21N3O5/c1-18-4-6-19(7-5-18)12(16(21)22)9-15(20)17-11-2-3-13-14(8-11)24-10-23-13/h2-3,8,12H,4-7,9-10H2,1H3,(H,17,20)(H,21,22)/p+1/t12-/m1/s1