1-methyl-7-naphthalen-2-yl-3,4,5,6-tetrahydro-2H-azepin-1-ium; 2,3,4-tris(oxidanyl)-4-oxidanylidene-butanoate

Systemtic Name: 1-methyl-7-naphthalen-2-yl-3,4,5,6-tetrahydro-2H-azepin-1-ium; 2,3,4-tris(oxidanyl)-4-oxidanylidene-butanoate Openeye Name: 1-methyl-7-(2-naphthyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium; 2,3,4-trihydroxy-4-oxo-butanoate CAS Name: 1-methyl-7-(2-naphthalenyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium; 2,3,4-trihydroxy-4-oxobutanoate IUPAC Name: 1-methyl-7-naphthalen-2-yl-3,4,5,6-tetrahydro-2H-azepin-1-ium; 2,3,4-trihydroxy-4-oxobutanoate Traditional Name: 1-methyl-7-(2-naphthyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium; 2,3,4-trihydroxy-4-keto-butyrate Formula: C21H25NO6 MolecularWeight: 387.4263

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(CCCCC1)C2=CC3=CC=CC=C3C=C2.C(C(C(=O)[O-])O)(C(=O)O)O

Isomeric SMILES

C[N+]1=C(CCCCC1)C2=CC3=CC=CC=C3C=C2.C(C(C(=O)[O-])O)(C(=O)O)O

InChI

InChI=1S/C17H20N.C4H6O6/c1-18-12-6-2-3-9-17(18)16-11-10-14-7-4-5-8-15(14)13-16;5-1(3(7)8)2(6)4(9)10/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1