1,3-benzodioxol-5-ylmethyl-cyclopentyl-[(2-ethyl-5-oxidanylidene-8H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-7-yl)methyl]azanium

Systemtic Name: 1,3-benzodioxol-5-ylmethyl-cyclopentyl-[(2-ethyl-5-oxidanylidene-8H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-7-yl)methyl]azanium Openeye Name: 1,3-benzodioxol-5-ylmethyl-cyclopentyl-[(2-ethyl-5-oxo-8H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-7-yl)methyl]ammonium CAS Name: 1,3-benzodioxol-5-ylmethyl-cyclopentyl-[(2-ethyl-5-oxo-8H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-7-yl)methyl]ammonium IUPAC Name: 1,3-benzodioxol-5-ylmethyl-cyclopentyl-[(2-ethyl-5-oxo-8H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-7-yl)methyl]azanium Traditional Name: cyclopentyl-[(2-ethyl-5-keto-8H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-7-yl)methyl]-piperonyl-ammonium Formula: C21H26N4O3S+2 MolecularWeight: 414.52114

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=N[N+]2=C(S1)NC(=CC2=O)C[NH+](CC3=CC4=C(C=C3)OCO4)C5CCCC5

Isomeric SMILES

CCC1=N[N+]2=C(S1)NC(=CC2=O)C[NH+](CC3=CC4=C(C=C3)OCO4)C5CCCC5

InChI

InChI=1S/C21H24N4O3S/c1-2-19-23-25-20(26)10-15(22-21(25)29-19)12-24(16-5-3-4-6-16)11-14-7-8-17-18(9-14)28-13-27-17/h7-10,16H,2-6,11-13H2,1H3/p+2