4-(1,3-benzodioxol-5-ylmethyl)-N-(2,4,4-trimethylpentan-2-yl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2,4,4-trimethylpentan-2-yl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(1,1,3,3-tetramethylbutyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2,4,4-trimethylpentan-2-yl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2,4,4-trimethylpentan-2-yl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-piperonyl-N-(1,1,3,3-tetramethylbutyl)piperazin-4-ium-1-carbothioamide Formula: C21H34N3O2S+ MolecularWeight: 392.57856

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CC(C)(C)NC(=S)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(C)(C)CC(C)(C)NC(=S)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H33N3O2S/c1-20(2,3)14-21(4,5)22-19(27)24-10-8-23(9-11-24)13-16-6-7-17-18(12-16)26-15-25-17/h6-7,12H,8-11,13-15H2,1-5H3,(H,22,27)/p+1