(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)propanamide

Systemtic Name: (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)propanamide Openeye Name: (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)propanamide CAS Name: (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)propanamide IUPAC Name: (2S)-N-[(3,4-dimethoxyphenyl)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-veratryl-propionamide Formula: C18H30N3O5S+ MolecularWeight: 400.5129

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC(=C(C=C1)OC)OC)[NH+]2CCCN(CC2)S(=O)(=O)C

Isomeric SMILES

C[C@@H](C(=O)NCC1=CC(=C(C=C1)OC)OC)[NH+]2CCCN(CC2)S(=O)(=O)C

InChI

InChI=1S/C18H29N3O5S/c1-14(20-8-5-9-21(11-10-20)27(4,23)24)18(22)19-13-15-6-7-16(25-2)17(12-15)26-3/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,19,22)/p+1/t14-/m0/s1