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

Systemtic Name: 1-adamantyl-[[3-bromanyl-4-[2-(tert-butylamino)-2-oxidanylidene-ethoxy]-5-ethoxy-phenyl]methyl]azanium Openeye Name: 1-adamantyl-[[3-bromo-4-[2-(tert-butylamino)-2-oxo-ethoxy]-5-ethoxy-phenyl]methyl]ammonium CAS Name: 1-adamantyl-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methyl]ammonium IUPAC Name: 1-adamantyl-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methyl]azanium Traditional Name: 1-adamantyl-[3-bromo-4-[2-(tert-butylamino)-2-keto-ethoxy]-5-ethoxy-benzyl]ammonium Formula: C25H38BrN2O3+ MolecularWeight: 494.48482

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H37BrN2O3/c1-5-30-21-10-19(9-20(26)23(21)31-15-22(29)28-24(2,3)4)14-27-25-11-16-6-17(12-25)8-18(7-16)13-25/h9-10,16-18,27H,5-8,11-15H2,1-4H3,(H,28,29)/p+1