2-(2,4-dinitrophenyl)isoquinolin-2-ium; tridecane-1-sulfonate

Systemtic Name: 2-(2,4-dinitrophenyl)isoquinolin-2-ium; tridecane-1-sulfonate Openeye Name: 2-(2,4-dinitrophenyl)isoquinolin-2-ium; tridecane-1-sulfonate CAS Name: 2-(2,4-dinitrophenyl)isoquinolin-2-ium; 1-tridecanesulfonate IUPAC Name: 2-(2,4-dinitrophenyl)isoquinolin-2-ium; tridecane-1-sulfonate Traditional Name: 2-(2,4-dinitrophenyl)isoquinolin-2-ium; tridecane-1-sulfonate Formula: C28H37N3O7S MolecularWeight: 559.67428

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCS(=O)(=O)[O-].C1=CC=C2C=[N+](C=CC2=C1)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCS(=O)(=O)[O-].C1=CC=C2C=[N+](C=CC2=C1)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C15H10N3O4.C13H28O3S/c19-17(20)13-5-6-14(15(9-13)18(21)22)16-8-7-11-3-1-2-4-12(11)10-16;1-2-3-4-5-6-7-8-9-10-11-12-13-17(14,15)16/h1-10H;2-13H2,1H3,(H,14,15,16)/q+1;/p-1