(2S)-2-(4-chloranyl-3,5-dimethyl-phenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)propan-1-one

Systemtic Name: (2S)-2-(4-chloranyl-3,5-dimethyl-phenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)propan-1-one Openeye Name: (2S)-2-(4-chloro-3,5-dimethyl-phenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)propan-1-one CAS Name: (2S)-2-(4-chloro-3,5-dimethylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-propanone IUPAC Name: (2S)-2-(4-chloro-3,5-dimethylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)propan-1-one Traditional Name: (2S)-2-(4-chloro-3,5-dimethyl-phenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)propan-1-one Formula: C17H26ClN2O2+ MolecularWeight: 325.85354

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1Cl)C)OC(C)C(=O)N2CCC[NH+](CC2)C

Isomeric SMILES

CC1=CC(=CC(=C1Cl)C)O[C@@H](C)C(=O)N2CCC[NH+](CC2)C

InChI

InChI=1S/C17H25ClN2O2/c1-12-10-15(11-13(2)16(12)18)22-14(3)17(21)20-7-5-6-19(4)8-9-20/h10-11,14H,5-9H2,1-4H3/p+1/t14-/m0/s1