trisodium 8-octadecoxypyrene-1,3,6-trisulfonate

Systemtic Name: trisodium 8-octadecoxypyrene-1,3,6-trisulfonate Openeye Name: trisodium 8-octadecoxypyrene-1,3,6-trisulfonate CAS Name: trisodium 8-octadecoxypyrene-1,3,6-trisulfonate IUPAC Name: trisodium 8-octadecoxypyrene-1,3,6-trisulfonate Traditional Name: trisodium 8-stearyloxypyrene-1,3,6-trisulfonate Formula: C34H43Na3O10S3 MolecularWeight: 776.86353

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C34H46O10S3.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-44-29-23-30(45(35,36)37)26-20-21-28-32(47(41,42)43)24-31(46(38,39)40)27-19-18-25(29)33(26)34(27)28;;;/h18-21,23-24H,2-17,22H2,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3