1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(5S,7R)-3-oxidanyl-1-adamantyl]ethanone

Systemtic Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(5S,7R)-3-oxidanyl-1-adamantyl]ethanone Openeye Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone CAS Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone IUPAC Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone Traditional Name: 1-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone Formula: C25H35N2O3+ MolecularWeight: 411.557

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=O)CC45CC6CC(C4)CC(C6)(C5)O

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=O)CC45C[C@H]6C[C@@H](C4)CC(C6)(C5)O

InChI

InChI=1S/C25H34N2O3/c28-23(15-24-11-19-9-20(12-24)14-25(29,13-19)17-24)27-6-4-26(5-7-27)16-18-1-2-22-21(10-18)3-8-30-22/h1-2,10,19-20,29H,3-9,11-17H2/p+1/t19-,20+,24?,25?