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

Systemtic Name: 1-adamantyl-[[4-(2-azanyl-2-oxidanylidene-ethoxy)-3-bromanyl-5-methoxy-phenyl]methyl]azanium Openeye Name: 1-adamantyl-[[4-(2-amino-2-oxo-ethoxy)-3-bromo-5-methoxy-phenyl]methyl]ammonium CAS Name: 1-adamantyl-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl]ammonium IUPAC Name: 1-adamantyl-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methyl]azanium Traditional Name: 1-adamantyl-[4-(2-amino-2-keto-ethoxy)-3-bromo-5-methoxy-benzyl]ammonium Formula: C20H28BrN2O3+ MolecularWeight: 424.35192

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C[NH2+]C23CC4CC(C2)CC(C4)C3)Br)OCC(=O)N

Isomeric SMILES

COC1=C(C(=CC(=C1)C[NH2+]C23CC4CC(C2)CC(C4)C3)Br)OCC(=O)N

InChI

InChI=1S/C20H27BrN2O3/c1-25-17-6-15(5-16(21)19(17)26-11-18(22)24)10-23-20-7-12-2-13(8-20)4-14(3-12)9-20/h5-6,12-14,23H,2-4,7-11H2,1H3,(H2,22,24)/p+1