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

Systemtic Name: (3-chloranyl-5-ethoxy-4-phenylmethoxy-phenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium Openeye Name: (4-benzyloxy-3-chloro-5-ethoxy-phenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium CAS Name: (3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium IUPAC Name: (3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium Traditional Name: (4-benzoxy-3-chloro-5-ethoxy-benzyl)-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium Formula: C28H37ClNO2+ MolecularWeight: 455.05188

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C[NH2+]C23CC4CC(C2)(CC(C4)(C3)C)C)Cl)OCC5=CC=CC=C5

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C[NH2+]C23CC4C[C@@](C2)(C[C@](C4)(C3)C)C)Cl)OCC5=CC=CC=C5

InChI

InChI=1S/C28H36ClNO2/c1-4-31-24-11-21(10-23(29)25(24)32-16-20-8-6-5-7-9-20)15-30-28-14-22-12-26(2,18-28)17-27(3,13-22)19-28/h5-11,22,30H,4,12-19H2,1-3H3/p+1/t22?,26-,27+,28?