[4-[[(2S)-2-(azepan-1-ium-1-yl)propanoyl]amino]phenyl]methylazanium

Systemtic Name: [4-[[(2S)-2-(azepan-1-ium-1-yl)propanoyl]amino]phenyl]methylazanium Openeye Name: [4-[[(2S)-2-(azepan-1-ium-1-yl)propanoyl]amino]phenyl]methylammonium CAS Name: [4-[[(2S)-2-(1-azepan-1-iumyl)-1-oxopropyl]amino]phenyl]methylammonium IUPAC Name: [4-[[(2S)-2-(azepan-1-ium-1-yl)propanoyl]amino]phenyl]methylazanium Traditional Name: [4-[[(2S)-2-(azepan-1-ium-1-yl)propanoyl]amino]benzyl]ammonium Formula: C16H27N3O+2 MolecularWeight: 277.40508

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C[NH3+])[NH+]2CCCCCC2

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=C(C=C1)C[NH3+])[NH+]2CCCCCC2

InChI

InChI=1S/C16H25N3O/c1-13(19-10-4-2-3-5-11-19)16(20)18-15-8-6-14(12-17)7-9-15/h6-9,13H,2-5,10-12,17H2,1H3,(H,18,20)/p+2/t13-/m0/s1