(2S)-N-[(2-methoxyphenyl)methyl]-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)propanamide

Systemtic Name: (2S)-N-[(2-methoxyphenyl)methyl]-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)propanamide Openeye Name: (2S)-N-[(2-methoxyphenyl)methyl]-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)propanamide CAS Name: (2S)-N-[(2-methoxyphenyl)methyl]-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)propanamide IUPAC Name: (2S)-N-[(2-methoxyphenyl)methyl]-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)propanamide Traditional Name: (2S)-2-(4-mesyl-1,4-diazepan-1-ium-1-yl)-N-o-anisyl-propionamide Formula: C17H28N3O4S+ MolecularWeight: 370.48692

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC=CC=C1OC)[NH+]2CCCN(CC2)S(=O)(=O)C

Isomeric SMILES

C[C@@H](C(=O)NCC1=CC=CC=C1OC)[NH+]2CCCN(CC2)S(=O)(=O)C

InChI

InChI=1S/C17H27N3O4S/c1-14(19-9-6-10-20(12-11-19)25(3,22)23)17(21)18-13-15-7-4-5-8-16(15)24-2/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,18,21)/p+1/t14-/m0/s1