1-[4-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]ethanone

Systemtic Name: 1-[4-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]ethanone Openeye Name: 1-[4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]ethanone CAS Name: 1-[4-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone IUPAC Name: 1-[4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone Traditional Name: 1-[4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]ethanone Formula: C18H28NO4+ MolecularWeight: 322.41922

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=C(C=C1)OCC(C[NH+]2CCCCCC2)O)OC

Isomeric SMILES

CC(=O)C1=CC(=C(C=C1)OC[C@H](C[NH+]2CCCCCC2)O)OC

InChI

InChI=1S/C18H27NO4/c1-14(20)15-7-8-17(18(11-15)22-2)23-13-16(21)12-19-9-5-3-4-6-10-19/h7-8,11,16,21H,3-6,9-10,12-13H2,1-2H3/p+1/t16-/m0/s1