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3-hexadecyl-1,3-benzothiazol-3-ium; hydrogen sulfate

3-hexadecyl-1,3-benzothiazol-3-ium; hydrogen sulfate

Systemtic Name:3-hexadecyl-1,3-benzothiazol-3-ium; hydrogen sulfate
Openeye Name:3-hexadecyl-1,3-benzothiazol-3-ium; hydrogen sulfate
CAS Name:3-hexadecyl-1,3-benzothiazol-3-ium; hydrogen sulfate
IUPAC Name:3-hexadecyl-1,3-benzothiazol-3-ium; hydrogen sulfate
Traditional Name:3-cetyl-1,3-benzothiazol-3-ium bisulfate
Formula: C23H39NO4S2
MolecularWeight: 457.69006
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=CSC2=CC=CC=C21.OS(=O)(=O)[O-]


Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1=CSC2=CC=CC=C21.OS(=O)(=O)[O-]


InChI

InChI=1S/C23H38NS.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-24-21-25-23-19-16-15-18-22(23)24;1-5(2,3)4/h15-16,18-19,21H,2-14,17,20H2,1H3;(H2,1,2,3,4)/q+1;/p-1


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