(3S)-2-[(4-aminocarbonyl-2-nitro-phenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

Systemtic Name: (3S)-2-[(4-aminocarbonyl-2-nitro-phenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide Openeye Name: (3S)-2-[(4-carbamoyl-2-nitro-phenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide CAS Name: (3S)-2-[(4-carbamoyl-2-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide IUPAC Name: (3S)-2-[(4-carbamoyl-2-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide Traditional Name: (3S)-2-(4-carbamoyl-2-nitro-benzyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide Formula: C18H19N4O4+ MolecularWeight: 355.36786

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Descriptors Computed from Structure

Canonical SMILES:

C1C([NH+](CC2=CC=CC=C21)CC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-])C(=O)N

Isomeric SMILES

C1[C@H]([NH+](CC2=CC=CC=C21)CC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-])C(=O)N

InChI

InChI=1S/C18H18N4O4/c19-17(23)12-5-6-14(15(8-12)22(25)26)10-21-9-13-4-2-1-3-11(13)7-16(21)18(20)24/h1-6,8,16H,7,9-10H2,(H2,19,23)(H2,20,24)/p+1/t16-/m0/s1