[(3R,5S)-3,5-dimethyl-1-adamantyl]-[(3-methoxy-4-phenylmethoxy-phenyl)methyl]azanium

Systemtic Name: [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(3-methoxy-4-phenylmethoxy-phenyl)methyl]azanium Openeye Name: (4-benzyloxy-3-methoxy-phenyl)methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]ammonium CAS Name: [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ammonium IUPAC Name: [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]azanium Traditional Name: (4-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=CC(=C(C=C4)OCC5=CC=CC=C5)OC)C

Isomeric SMILES

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

InChI

InChI=1S/C27H35NO2/c1-25-12-22-13-26(2,17-25)19-27(14-22,18-25)28-15-21-9-10-23(24(11-21)29-3)30-16-20-7-5-4-6-8-20/h4-11,22,28H,12-19H2,1-3H3/p+1/t22?,25-,26+,27?