N-(1-adamantyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(1-adamantyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioamide Openeye Name: N-(1-adamantyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioamide CAS Name: N-(1-adamantyl)-4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(1-adamantyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(1-adamantyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C23H32N3O2S+ MolecularWeight: 414.58408

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C23H31N3O2S/c29-22(24-23-11-17-7-18(12-23)9-19(8-17)13-23)26-5-3-25(4-6-26)14-16-1-2-20-21(10-16)28-15-27-20/h1-2,10,17-19H,3-9,11-15H2,(H,24,29)/p+1