(2S)-1-(1-adamantyloxy)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]propan-2-ol

Systemtic Name: (2S)-1-(1-adamantyloxy)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]propan-2-ol Openeye Name: (2S)-1-(1-adamantyloxy)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]propan-2-ol CAS Name: (2S)-1-(1-adamantyloxy)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-propanol IUPAC Name: (2S)-1-(1-adamantyloxy)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]propan-2-ol Traditional Name: (2S)-1-(1-adamantyloxy)-3-(4-piperonylpiperazin-4-ium-1-yl)propan-2-ol Formula: C25H37N2O4+ MolecularWeight: 429.57228

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)CC(COC45CC6CC(C4)CC(C6)C5)O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C[C@@H](COC45CC6CC(C4)CC(C6)C5)O

InChI

InChI=1S/C25H36N2O4/c28-22(16-31-25-11-19-7-20(12-25)9-21(8-19)13-25)15-27-5-3-26(4-6-27)14-18-1-2-23-24(10-18)30-17-29-23/h1-2,10,19-22,28H,3-9,11-17H2/p+1/t19?,20?,21?,22-,25?/m0/s1