1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]thiourea

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]thiourea Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]thiourea CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-2-(4-methoxyphenyl)-2-(1-pyrrolidin-1-iumyl)ethyl]thiourea IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea Traditional Name: 1-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-3-piperonyl-thiourea Formula: C22H28N3O3S+ MolecularWeight: 414.54102

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(CNC(=S)NCC2=CC3=C(C=C2)OCO3)[NH+]4CCCC4

Isomeric SMILES

COC1=CC=C(C=C1)[C@H](CNC(=S)NCC2=CC3=C(C=C2)OCO3)[NH+]4CCCC4

InChI

InChI=1S/C22H27N3O3S/c1-26-18-7-5-17(6-8-18)19(25-10-2-3-11-25)14-24-22(29)23-13-16-4-9-20-21(12-16)28-15-27-20/h4-9,12,19H,2-3,10-11,13-15H2,1H3,(H2,23,24,29)/p+1/t19-/m0/s1