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

Systemtic Name: (5-bromanyl-3-methoxy-2-phenylmethoxy-phenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium Openeye Name: (2-benzyloxy-5-bromo-3-methoxy-phenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium CAS Name: (5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium IUPAC Name: (5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium Traditional Name: (2-benzoxy-5-bromo-3-methoxy-benzyl)-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium Formula: C27H35BrNO2+ MolecularWeight: 485.4763

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC3CC(C1)(CC(C3)(C2)[NH2+]CC4=CC(=CC(=C4OCC5=CC=CC=C5)OC)Br)C

Isomeric SMILES

C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)[NH2+]CC4=CC(=CC(=C4OCC5=CC=CC=C5)OC)Br)C

InChI

InChI=1S/C27H34BrNO2/c1-25-11-20-12-26(2,16-25)18-27(13-20,17-25)29-14-21-9-22(28)10-23(30-3)24(21)31-15-19-7-5-4-6-8-19/h4-10,20,29H,11-18H2,1-3H3/p+1/t20?,25-,26+,27?