(3S)-N-[2-(cyclohexylamino)-2-oxidanylidene-ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

Systemtic Name: (3S)-N-[2-(cyclohexylamino)-2-oxidanylidene-ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide Openeye Name: (3S)-N-[2-(cyclohexylamino)-2-oxo-ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide CAS Name: (3S)-N-[2-(cyclohexylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide IUPAC Name: (3S)-N-[2-(cyclohexylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide Traditional Name: (3S)-N-[2-(cyclohexylamino)-2-keto-ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide Formula: C18H26N3O2+ MolecularWeight: 316.41794

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)NC(=O)CNC(=O)C2CC3=CC=CC=C3C[NH2+]2

Isomeric SMILES

C1CCC(CC1)NC(=O)CNC(=O)[C@@H]2CC3=CC=CC=C3C[NH2+]2

InChI

InChI=1S/C18H25N3O2/c22-17(21-15-8-2-1-3-9-15)12-20-18(23)16-10-13-6-4-5-7-14(13)11-19-16/h4-7,15-16,19H,1-3,8-12H2,(H,20,23)(H,21,22)/p+1/t16-/m0/s1