1,1-bis(oxidanylidene)-1,2-benzothiazol-3-olate; 2-dodecylisoquinolin-2-ium

Systemtic Name: 1,1-bis(oxidanylidene)-1,2-benzothiazol-3-olate; 2-dodecylisoquinolin-2-ium Openeye Name: 1,1-dioxo-1,2-benzothiazol-3-olate; 2-dodecylisoquinolin-2-ium CAS Name: 1,1-dioxo-1,2-benzothiazol-3-olate; 2-dodecylisoquinolin-2-ium IUPAC Name: 1,1-dioxo-1,2-benzothiazol-3-olate; 2-dodecylisoquinolin-2-ium Traditional Name: 1,1-diketo-1,2-benzothiazol-3-olate; 2-laurylisoquinolin-2-ium Formula: C28H36N2O3S MolecularWeight: 480.66204

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1.C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-]

Isomeric SMILES

CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1.C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-]

InChI

InChI=1S/C21H32N.C7H5NO3S/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h11-12,14-16,18-19H,2-10,13,17H2,1H3;1-4H,(H,8,9)/q+1;/p-1