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

Systemtic Name: (3-bromanyl-4-phenylmethoxy-phenyl)methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium Openeye Name: (4-benzyloxy-3-bromo-phenyl)methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]ammonium CAS Name: (3-bromo-4-phenylmethoxyphenyl)methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]ammonium IUPAC Name: (3-bromo-4-phenylmethoxyphenyl)methyl-[(3R,5S)-3,5-dimethyl-1-adamantyl]azanium Traditional Name: (4-benzoxy-3-bromo-benzyl)-[(3R,5S)-3,5-dimethyl-1-adamantyl]ammonium Formula: C26H33BrNO+ MolecularWeight: 455.45032

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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)Br)C

Isomeric SMILES

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

InChI

InChI=1S/C26H32BrNO/c1-24-11-21-12-25(2,16-24)18-26(13-21,17-24)28-14-20-8-9-23(22(27)10-20)29-15-19-6-4-3-5-7-19/h3-10,21,28H,11-18H2,1-2H3/p+1/t21?,24-,25+,26?