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

Systemtic Name: trisodium 8-decoxypyrene-1,3,6-trisulfonate Openeye Name: trisodium 8-decoxypyrene-1,3,6-trisulfonate CAS Name: trisodium 8-decoxypyrene-1,3,6-trisulfonate IUPAC Name: trisodium 8-decoxypyrene-1,3,6-trisulfonate Traditional Name: trisodium 8-decoxypyrene-1,3,6-trisulfonate Formula: C26H27Na3O10S3 MolecularWeight: 664.65089

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCOC1=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

CCCCCCCCCCOC1=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/C26H30O10S3.3Na/c1-2-3-4-5-6-7-8-9-14-36-21-15-22(37(27,28)29)18-12-13-20-24(39(33,34)35)16-23(38(30,31)32)19-11-10-17(21)25(18)26(19)20;;;/h10-13,15-16H,2-9,14H2,1H3,(H,27,28,29)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3