[4-(2-azanyl-2-oxidanylidene-ethoxy)-3-bromanyl-5-methoxy-phenyl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium

Systemtic Name: [4-(2-azanyl-2-oxidanylidene-ethoxy)-3-bromanyl-5-methoxy-phenyl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium Openeye Name: [4-(2-amino-2-oxo-ethoxy)-3-bromo-5-methoxy-phenyl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium CAS Name: [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium IUPAC Name: [4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium Traditional Name: [4-(2-amino-2-keto-ethoxy)-3-bromo-5-methoxy-benzyl]-[(3S,5R)-3,5-dimethyl-1-adamantyl]ammonium Formula: C22H32BrN2O3+ MolecularWeight: 452.40508

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC3CC(C1)(CC(C3)(C2)[NH2+]CC4=CC(=C(C(=C4)Br)OCC(=O)N)OC)C

Isomeric SMILES

C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)[NH2+]CC4=CC(=C(C(=C4)Br)OCC(=O)N)OC)C

InChI

InChI=1S/C22H31BrN2O3/c1-20-6-15-7-21(2,11-20)13-22(8-15,12-20)25-9-14-4-16(23)19(17(5-14)27-3)28-10-18(24)26/h4-5,15,25H,6-13H2,1-3H3,(H2,24,26)/p+1/t15?,20-,21+,22?