Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, hydrogen bis[3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-2-hydroxy-5-nitrobenzenesulfonato(3-)]chromate(3-), compd. with 3-[(2-ethylhexyl)oxy]-1-propanamine

CAS Name

Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, hydrogen bis[3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-2-hydroxy-5-nitrobenzenesulfonato(3-)]chromate(3-), compd. with 3-[(2-ethylhexyl)oxy]-1-propanamine

Molecular Formula

C₃₂H₂₀CrN₁₀O₁₄S₂.C₂₈H₃₁N₂O₃.C₁₁H₂₅NO

Other Names and Identifiers

InChI

InChI=1S/C28H30N2O3.2C16H12N5O7S.C11H25NO.Cr/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;2*1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;1-3-5-7-11(4-2)10-13-9-6-8-12;/h9-18H,5-8H2,1-4H3;2*2-8,22H,1H3,(H,26,27,28);11H,3-10,12H2,1-2H3;/q;2*-1;;+3/p-3

InChIKey

InChIKey=CZINENOHOKUEAI-UHFFFAOYSA-K

SMILES

S(=O)(=O)([O-])C1=C2[O-][Cr+3]345([N](C=6C([O-]3)=C(S(=O)(=O)[O-])C=C(N(=O)=O)C6)=N[C-]7C(=O4)N(N=C7C)C8=CC=CC=C8)[N](C2=CC(N(=O)=O)=C1)=N[C-]9C(=O5)N(N=C9C)C%10=CC=CC=C%10.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.C(COCCCN)(CCCC)CC

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=N(=O)C1=CC2=C([O-][Cr+3]345(O=C6[C-](N=[N]23)C(=NN6C=7C=CC=CC7)C)O=C8[C-](N=[N]5C=9C=C(C=C(C9[O-]4)S(=O)(=O)[O-])N(=O)=O)C(=NN8C=%10C=CC=CC%10)C)C(=C1)S(=O)(=O)[O-].O(CCCN)CC(CC)CCCC

Other Names for this Substance