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

Systemtic Name: 1-[4-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]propan-1-one Openeye Name: 1-[4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]propan-1-one CAS Name: 1-[4-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]phenyl]-1-propanone IUPAC Name: 1-[4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one Traditional Name: 1-[4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]propan-1-one Formula: C18H28NO3+ MolecularWeight: 306.41982

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H27NO3/c1-2-18(21)15-7-9-17(10-8-15)22-14-16(20)13-19-11-5-3-4-6-12-19/h7-10,16,20H,2-6,11-14H2,1H3/p+1/t16-/m0/s1