[(3R,5S)-3,5-dimethyl-1-adamantyl]-[(3-methoxy-2-phenylmethoxy-phenyl)methyl]azanium

Systemtic Name: [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(3-methoxy-2-phenylmethoxy-phenyl)methyl]azanium Openeye Name: (2-benzyloxy-3-methoxy-phenyl)methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]ammonium CAS Name: [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(3-methoxy-2-phenylmethoxyphenyl)methyl]ammonium IUPAC Name: [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(3-methoxy-2-phenylmethoxyphenyl)methyl]azanium Traditional Name: (2-benzoxy-3-methoxy-benzyl)-[(3R,5S)-3,5-dimethyl-1-adamantyl]ammonium Formula: C27H36NO2+ MolecularWeight: 406.58024

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC3CC(C1)(CC(C3)(C2)[NH2+]CC4=C(C(=CC=C4)OC)OCC5=CC=CC=C5)C

Isomeric SMILES

C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)[NH2+]CC4=C(C(=CC=C4)OC)OCC5=CC=CC=C5)C

InChI

InChI=1S/C27H35NO2/c1-25-12-21-13-26(2,17-25)19-27(14-21,18-25)28-15-22-10-7-11-23(29-3)24(22)30-16-20-8-5-4-6-9-20/h4-11,21,28H,12-19H2,1-3H3/p+1/t21?,25-,26+,27?