pentyl 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethanoate bromide

Systemtic Name: pentyl 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethanoate bromide Openeye Name: pentyl 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate bromide CAS Name: 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)thio]acetic acid pentyl ester bromide IUPAC Name: pentyl 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate bromide Traditional Name: 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)thio]acetic acid amyl ester bromide Formula: C18H26BrNO2S2 MolecularWeight: 432.43854

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC(=O)CSC1=[N+](C2=CC=CC=C2S1)CCCC.[Br-]

Isomeric SMILES

CCCCCOC(=O)CSC1=[N+](C2=CC=CC=C2S1)CCCC.[Br-]

InChI

InChI=1S/C18H26NO2S2.BrH/c1-3-5-9-13-21-17(20)14-22-18-19(12-6-4-2)15-10-7-8-11-16(15)23-18;/h7-8,10-11H,3-6,9,12-14H2,1-2H3;1H/q+1;/p-1