1-adamantyl-[[4-[(2S)-2-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-oxidanyl-ethoxy]phenyl]methyl]azanium

Systemtic Name: 1-adamantyl-[[4-[(2S)-2-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-oxidanyl-ethoxy]phenyl]methyl]azanium Openeye Name: 1-adamantyl-[[4-[(2S)-2-(1,3-dimethyl-2-oxo-benzimidazol-5-yl)-2-hydroxy-ethoxy]phenyl]methyl]ammonium CAS Name: 1-adamantyl-[[4-[(2S)-2-(1,3-dimethyl-2-oxo-5-benzimidazolyl)-2-hydroxyethoxy]phenyl]methyl]ammonium IUPAC Name: 1-adamantyl-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methyl]azanium Traditional Name: 1-adamantyl-[4-[(2S)-2-hydroxy-2-(2-keto-1,3-dimethyl-benzimidazol-5-yl)ethoxy]benzyl]ammonium Formula: C28H36N3O3+ MolecularWeight: 462.60374

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2)C(COC3=CC=C(C=C3)C[NH2+]C45CC6CC(C4)CC(C6)C5)O)N(C1=O)C

Isomeric SMILES

CN1C2=C(C=C(C=C2)[C@@H](COC3=CC=C(C=C3)C[NH2+]C45CC6CC(C4)CC(C6)C5)O)N(C1=O)C

InChI

InChI=1S/C28H35N3O3/c1-30-24-8-5-22(12-25(24)31(2)27(30)33)26(32)17-34-23-6-3-18(4-7-23)16-29-28-13-19-9-20(14-28)11-21(10-19)15-28/h3-8,12,19-21,26,29,32H,9-11,13-17H2,1-2H3/p+1/t19?,20?,21?,26-,28?/m1/s1