[(E)-4-(1,3-benzothiazol-3-ium-3-yl)-4-methyl-hept-5-enyl] hydrogen sulfate; 2-ethyl-1,3-benzothiazole

Systemtic Name: [(E)-4-(1,3-benzothiazol-3-ium-3-yl)-4-methyl-hept-5-enyl] hydrogen sulfate; 2-ethyl-1,3-benzothiazole Openeye Name: [(E)-4-(1,3-benzothiazol-3-ium-3-yl)-4-methyl-hept-5-enyl] hydrogen sulfate; 2-ethyl-1,3-benzothiazole CAS Name: 2-ethyl-1,3-benzothiazole; sulfuric acid [(E)-4-(1,3-benzothiazol-3-ium-3-yl)-4-methylhept-5-enyl] ester IUPAC Name: [(E)-4-(1,3-benzothiazol-3-ium-3-yl)-4-methylhept-5-enyl] hydrogen sulfate; 2-ethyl-1,3-benzothiazole Traditional Name: 2-ethyl-1,3-benzothiazole; sulfuric acid [(E)-4-(1,3-benzothiazol-3-ium-3-yl)-4-methyl-hept-5-enyl] ester Formula: C24H29N2O4S3+ MolecularWeight: 505.69306

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC2=CC=CC=C2S1.CC=CC(C)(CCCOS(=O)(=O)O)[N+]1=CSC2=CC=CC=C21

Isomeric SMILES

CCC1=NC2=CC=CC=C2S1.C/C=C/C(C)(CCCOS(=O)(=O)O)[N+]1=CSC2=CC=CC=C21

InChI

InChI=1S/C15H19NO4S2.C9H9NS/c1-3-9-15(2,10-6-11-20-22(17,18)19)16-12-21-14-8-5-4-7-13(14)16;1-2-9-10-7-5-3-4-6-8(7)11-9/h3-5,7-9,12H,6,10-11H2,1-2H3;3-6H,2H2,1H3/p+1/b9-3+;