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

Systemtic Name: (3-chloranyl-5-methoxy-4-phenylmethoxy-phenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium Openeye Name: (4-benzyloxy-3-chloro-5-methoxy-phenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium CAS Name: (3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium IUPAC Name: (3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium Traditional Name: (4-benzoxy-3-chloro-5-methoxy-benzyl)-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium Formula: C27H35ClNO2+ MolecularWeight: 441.0253

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H34ClNO2/c1-25-11-21-12-26(2,16-25)18-27(13-21,17-25)29-14-20-9-22(28)24(23(10-20)30-3)31-15-19-7-5-4-6-8-19/h4-10,21,29H,11-18H2,1-3H3/p+1/t21?,25-,26+,27?