Xanthylium, xanthylium deriv.

CAS Name

Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, [5-[(5-chloro-2-hydroxyphenyl)azo]-6-hydroxy-2-naphthalenesulfonato(3-)]hydroxychromate(1-)

Molecular Formula

C₂₈H₃₁N₂O₃.C₁₆H₉ClCrN₂O₆S

Other Names and Identifiers

InChI

InChI=1S/C28H30N2O3.C16H11ClN2O5S.Cr.H2O/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;17-10-2-6-14(20)13(8-10)18-19-16-12-4-3-11(25(22,23)24)7-9(12)1-5-15(16)21;;/h9-18H,5-8H2,1-4H3;1-8,20-21H,(H,22,23,24);;1H2/q;;+3;/p-3

InChIKey

InChIKey=IVGXBEHLJIVHFE-UHFFFAOYSA-K

SMILES

[OH-][Cr+3]12[N](C=3C=4C(=CC(S(=O)(=O)[O-])=CC4)C=CC3[O-]1)=NC=5C([O-]2)=CC=C(Cl)C5.C(O)(=O)C1=C(C=2C3=C([O+]=C4C2C=CC(N(CC)CC)=C4)C=C(N(CC)CC)C=C3)C=CC=C1

Canonical SMILES

O=C(O)C=1C=CC=CC1C=2C=3C=CC(=CC3[O+]=C4C=C(C=CC42)N(CC)CC)N(CC)CC.O=S(=O)([O-])C1=CC=C2C(C=CC=3[O-][Cr+3]4([OH-])[O-]C5=CC=C(Cl)C=C5N=[N]4C32)=C1

Other Names for this Substance