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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC1=CC2=C(C=C1)C=C(C(=O)O2)C3=[N+](C4=CC=CC=C4S3)C.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC1=CC2=C(C=C1)C=C(C(=O)O2)C3=[N+](C4=CC=CC=C4S3)C.COS(=O)(=O)[O-]

InChI

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