[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-azanium; octadecanoic acid

Systemtic Name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-azanium; octadecanoic acid Openeye Name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium; stearic acid CAS Name: [9-(2-carboxyphenyl)-6-(diethylamino)-3-xanthenylidene]-diethylammonium; octadecanoic acid IUPAC Name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium; octadecanoic acid Traditional Name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium; stearic acid Formula: C46H67N2O5+ MolecularWeight: 728.03458

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=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

CCCCCCCCCCCCCCCCCC(=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/C28H30N2O3.C18H36O2/c1-5-29(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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-18H,5-8H2,1-4H3;2-17H2,1H3,(H,19,20)/p+1