3-(3-methyl-7-octadecoxy-1,3-benzothiazol-3-ium-2-yl)chromen-2-one; methyl sulfate

Systemtic Name: 3-(3-methyl-7-octadecoxy-1,3-benzothiazol-3-ium-2-yl)chromen-2-one; methyl sulfate Openeye Name: 3-(3-methyl-7-octadecoxy-1,3-benzothiazol-3-ium-2-yl)chromen-2-one; methyl sulfate CAS Name: 3-(3-methyl-7-octadecoxy-1,3-benzothiazol-3-ium-2-yl)-1-benzopyran-2-one; methyl sulfate IUPAC Name: 3-(3-methyl-7-octadecoxy-1,3-benzothiazol-3-ium-2-yl)chromen-2-one; methyl sulfate Traditional Name: 3-(3-methyl-7-stearyloxy-1,3-benzothiazol-3-ium-2-yl)coumarin; methyl sulfate Formula: C36H51NO7S2 MolecularWeight: 673.92264

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC1=CC=CC2=C1SC(=[N+]2C)C3=CC4=CC=CC=C4OC3=O.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC1=CC=CC2=C1SC(=[N+]2C)C3=CC4=CC=CC=C4OC3=O.COS(=O)(=O)[O-]

InChI

InChI=1S/C35H48NO3S.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-38-32-25-21-23-30-33(32)40-34(36(30)2)29-27-28-22-18-19-24-31(28)39-35(29)37;1-5-6(2,3)4/h18-19,21-25,27H,3-17,20,26H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1