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

Systemtic Name: trisodium 8-tetradecoxypyrene-1,3,6-trisulfonate Openeye Name: trisodium 8-tetradecoxypyrene-1,3,6-trisulfonate CAS Name: trisodium 8-tetradecoxypyrene-1,3,6-trisulfonate IUPAC Name: trisodium 8-tetradecoxypyrene-1,3,6-trisulfonate Traditional Name: trisodium 8-myristyloxypyrene-1,3,6-trisulfonate Formula: C30H35Na3O10S3 MolecularWeight: 720.75721

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCOC1=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

CCCCCCCCCCCCCCOC1=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/C30H38O10S3.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-40-25-19-26(41(31,32)33)22-16-17-24-28(43(37,38)39)20-27(42(34,35)36)23-15-14-21(25)29(22)30(23)24;;;/h14-17,19-20H,2-13,18H2,1H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3