[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-azanium; 3-dodecyl-2-(2-sulfonatophenoxy)benzenesulfonate

Systemtic Name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-azanium; 3-dodecyl-2-(2-sulfonatophenoxy)benzenesulfonate Openeye Name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium; 3-dodecyl-2-(2-sulfonatophenoxy)benzenesulfonate CAS Name: [9-(2-carboxyphenyl)-6-(diethylamino)-3-xanthenylidene]-diethylammonium; 3-dodecyl-2-(2-sulfonatophenoxy)benzenesulfonate IUPAC Name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium; 3-dodecyl-2-(2-sulfonatophenoxy)benzenesulfonate Traditional Name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium; 3-lauryl-2-(2-sulfonatophenoxy)besylate Formula: C80H94N4O13S2 MolecularWeight: 1383.75136

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC1=C(C(=CC=C1)S(=O)(=O)[O-])OC2=CC=CC=C2S(=O)(=O)[O-].CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CCCCCCCCCCCCC1=C(C(=CC=C1)S(=O)(=O)[O-])OC2=CC=CC=C2S(=O)(=O)[O-].CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/2C28H30N2O3.C24H34O7S2/c2*1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;1-2-3-4-5-6-7-8-9-10-11-15-20-16-14-19-23(33(28,29)30)24(20)31-21-17-12-13-18-22(21)32(25,26)27/h2*9-18H,5-8H2,1-4H3;12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30)