N,N-diethyl-2-sulfanylidene-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide

Systemtic Name: N,N-diethyl-2-sulfanylidene-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide Openeye Name: N,N-diethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-2-thioxo-1,3-benzoxazole-5-sulfonamide CAS Name: N,N-diethyl-2-sulfanylidene-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide IUPAC Name: N,N-diethyl-2-sulfanylidene-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide Traditional Name: N,N-diethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-2-thioxo-1,3-benzoxazole-5-sulfonamide Formula: C21H26N3O3S2+ MolecularWeight: 432.57944

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)OC(=S)N2C[NH+]3CCC4=CC=CC=C4C3

Isomeric SMILES

CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)OC(=S)N2C[NH+]3CCC4=CC=CC=C4C3

InChI

InChI=1S/C21H25N3O3S2/c1-3-23(4-2)29(25,26)18-9-10-20-19(13-18)24(21(28)27-20)15-22-12-11-16-7-5-6-8-17(16)14-22/h5-10,13H,3-4,11-12,14-15H2,1-2H3/p+1