1-(1,3-benzodioxol-5-ylmethyl)-3-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[[4-(1-piperidin-1-iumylmethyl)phenyl]methyl]thiourea IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea Traditional Name: 1-[4-(piperidin-1-ium-1-ylmethyl)benzyl]-3-piperonyl-thiourea Formula: C22H28N3O2S+ MolecularWeight: 398.54162

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2=CC=C(C=C2)CNC(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CC[NH+](CC1)CC2=CC=C(C=C2)CNC(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H27N3O2S/c28-22(24-14-19-8-9-20-21(12-19)27-16-26-20)23-13-17-4-6-18(7-5-17)15-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13-16H2,(H2,23,24,28)/p+1