4-methylbenzenesulfonate; (2Z)-3-octadecyl-2-[(E)-3-(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole

Systemtic Name: 4-methylbenzenesulfonate; (2Z)-3-octadecyl-2-[(E)-3-(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole Openeye Name: 4-methylbenzenesulfonate; (2Z)-3-octadecyl-2-[(E)-3-(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole CAS Name: 4-methylbenzenesulfonate; (2Z)-3-octadecyl-2-[(E)-3-(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole IUPAC Name: 4-methylbenzenesulfonate; (2Z)-3-octadecyl-2-[(E)-3-(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole Traditional Name: (2Z)-3-stearyl-2-[(E)-3-(3-stearyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole tosylate Formula: C60H92N2O5S MolecularWeight: 953.44788

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCCCCCCCCCCCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCN\1C2=CC=CC=C2O/C1=C\C=C\C3=[N+](C4=CC=CC=C4O3)CCCCCCCCCCCCCCCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C53H85N2O2.C7H8O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1