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

Systemtic Name: (3-bromanyl-4-ethoxy-phenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium Openeye Name: (3-bromo-4-ethoxy-phenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium CAS Name: (3-bromo-4-ethoxyphenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium IUPAC Name: (3-bromo-4-ethoxyphenyl)methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium Traditional Name: (3-bromo-4-ethoxy-benzyl)-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium Formula: C21H31BrNO+ MolecularWeight: 393.38094

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C[NH2+]C23CC4CC(C2)(CC(C4)(C3)C)C)Br

Isomeric SMILES

CCOC1=C(C=C(C=C1)C[NH2+]C23CC4C[C@@](C2)(C[C@](C4)(C3)C)C)Br

InChI

InChI=1S/C21H30BrNO/c1-4-24-18-6-5-15(7-17(18)22)11-23-21-10-16-8-19(2,13-21)12-20(3,9-16)14-21/h5-7,16,23H,4,8-14H2,1-3H3/p+1/t16?,19-,20+,21?