(2S)-N-(3-azanyl-2-methyl-phenyl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)propanamide

Systemtic Name: (2S)-N-(3-azanyl-2-methyl-phenyl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)propanamide Openeye Name: (2S)-N-(3-amino-2-methyl-phenyl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)propanamide CAS Name: (2S)-N-(3-amino-2-methylphenyl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)propanamide IUPAC Name: (2S)-N-(3-amino-2-methylphenyl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)propanamide Traditional Name: (2S)-N-(3-amino-2-methyl-phenyl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)propionamide Formula: C16H28N4O+2 MolecularWeight: 292.41972

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1NC(=O)C(C)[NH+]2CCC[NH+](CC2)C)N

Isomeric SMILES

CC1=C(C=CC=C1NC(=O)[C@H](C)[NH+]2CCC[NH+](CC2)C)N

InChI

InChI=1S/C16H26N4O/c1-12-14(17)6-4-7-15(12)18-16(21)13(2)20-9-5-8-19(3)10-11-20/h4,6-7,13H,5,8-11,17H2,1-3H3,(H,18,21)/p+2/t13-/m0/s1