[3-[1-(2-adamantyl)-1-oxidanylidene-propan-2-yl]-2-methyl-heptadecan-2-yl]azanium bromide

Systemtic Name: [3-[1-(2-adamantyl)-1-oxidanylidene-propan-2-yl]-2-methyl-heptadecan-2-yl]azanium bromide Openeye Name: [2-[2-(2-adamantyl)-1-methyl-2-oxo-ethyl]-1,1-dimethyl-hexadecyl]ammonium bromide CAS Name: [3-[1-(2-adamantyl)-1-oxopropan-2-yl]-2-methylheptadecan-2-yl]ammonium bromide IUPAC Name: [3-[1-(2-adamantyl)-1-oxopropan-2-yl]-2-methylheptadecan-2-yl]azanium bromide Traditional Name: [2-[2-(2-adamantyl)-2-keto-1-methyl-ethyl]-1,1-dimethyl-hexadecyl]ammonium bromide Formula: C31H58BrNO MolecularWeight: 540.70232

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCC(C(C)C(=O)C1C2CC3CC(C2)CC1C3)C(C)(C)[NH3+].[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCC(C(C)C(=O)C1C2CC3CC(C2)CC1C3)C(C)(C)[NH3+].[Br-]

InChI

InChI=1S/C31H57NO.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-28(31(3,4)32)23(2)30(33)29-26-19-24-18-25(21-26)22-27(29)20-24;/h23-29H,5-22,32H2,1-4H3;1H