[(5S,7R)-3-bromanyl-1-adamantyl]-[4-(phenylmethyl)piperazin-4-ium-1-yl]methanone

Systemtic Name: [(5S,7R)-3-bromanyl-1-adamantyl]-[4-(phenylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: (4-benzylpiperazin-4-ium-1-yl)-[(5S,7R)-3-bromo-1-adamantyl]methanone CAS Name: [(5S,7R)-3-bromo-1-adamantyl]-[4-(phenylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: (4-benzylpiperazin-4-ium-1-yl)-[(5S,7R)-3-bromo-1-adamantyl]methanone Traditional Name: (4-benzylpiperazin-4-ium-1-yl)-[(5S,7R)-3-bromo-1-adamantyl]methanone Formula: C22H30BrN2O+ MolecularWeight: 418.3904

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)C34CC5CC(C3)CC(C5)(C4)Br

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)Br

InChI

InChI=1S/C22H29BrN2O/c23-22-13-18-10-19(14-22)12-21(11-18,16-22)20(26)25-8-6-24(7-9-25)15-17-4-2-1-3-5-17/h1-5,18-19H,6-16H2/p+1/t18-,19+,21?,22?