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

Systemtic Name: 2-adamantyl-[[4-[(2S)-2-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-oxidanyl-ethoxy]phenyl]methyl]azanium Openeye Name: 2-adamantyl-[[4-[(2S)-2-(1,3-dimethyl-2-oxo-benzimidazol-5-yl)-2-hydroxy-ethoxy]phenyl]methyl]ammonium CAS Name: 2-adamantyl-[[4-[(2S)-2-(1,3-dimethyl-2-oxo-5-benzimidazolyl)-2-hydroxyethoxy]phenyl]methyl]ammonium IUPAC Name: 2-adamantyl-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methyl]azanium Traditional Name: 2-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+]C4C5CC6CC(C5)CC4C6)O)N(C1=O)C

Isomeric SMILES

CN1C2=C(C=C(C=C2)[C@@H](COC3=CC=C(C=C3)C[NH2+]C4C5CC6CC(C5)CC4C6)O)N(C1=O)C

InChI

InChI=1S/C28H35N3O3/c1-30-24-8-5-20(14-25(24)31(2)28(30)33)26(32)16-34-23-6-3-17(4-7-23)15-29-27-21-10-18-9-19(12-21)13-22(27)11-18/h3-8,14,18-19,21-22,26-27,29,32H,9-13,15-16H2,1-2H3/p+1/t18?,19?,21?,22?,26-,27?/m1/s1