tert-butyl N-[6-(5-nitroso-3-oxidanidyl-2H-1,3-benzothiazol-3-ium-3-yl)hexyl]carbamate

Systemtic Name: tert-butyl N-[6-(5-nitroso-3-oxidanidyl-2H-1,3-benzothiazol-3-ium-3-yl)hexyl]carbamate Openeye Name: tert-butyl N-[6-(5-nitroso-3-oxido-2H-1,3-benzothiazol-3-ium-3-yl)hexyl]carbamate CAS Name: N-[6-(5-nitroso-3-oxido-2H-1,3-benzothiazol-3-ium-3-yl)hexyl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[6-(5-nitroso-3-oxido-2H-1,3-benzothiazol-3-ium-3-yl)hexyl]carbamate Traditional Name: N-[6-(5-nitroso-3-oxido-2H-1,3-benzothiazol-3-ium-3-yl)hexyl]carbamic acid tert-butyl ester Formula: C18H27N3O4S MolecularWeight: 381.48968

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCCCCCC[N+]1(CSC2=C1C=C(C=C2)N=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)NCCCCCC[N+]1(CSC2=C1C=C(C=C2)N=O)[O-]

InChI

InChI=1S/C18H27N3O4S/c1-18(2,3)25-17(22)19-10-6-4-5-7-11-21(24)13-26-16-9-8-14(20-23)12-15(16)21/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,19,22)