sodium 2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]benzene-1,3-disulfonate

Systemtic Name: sodium 2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]benzene-1,3-disulfonate Openeye Name: sodium 2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]benzene-1,3-disulfonate CAS Name: sodium 2-[3-(diethylamino)-6-diethyliminio-9-xanthenyl]benzene-1,3-disulfonate IUPAC Name: sodium 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate Traditional Name: sodium 2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]benzene-1,3-disulfonate Formula: C27H29N2NaO7S2 MolecularWeight: 580.64813

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=CC=C4S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=CC=C4S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-12-14-20-22(16-18)36-23-17-19(29(7-3)8-4)13-15-21(23)26(20)27-24(37(30,31)32)10-9-11-25(27)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1