N-[4-[(2-CHLOROPHENYL)[3-METHYL-4-[(3-SODIOSULFOBENZYL)AMINO]PHENYL]METHYLENE]-2-METHYL-2,5-CYCLOHEXADIEN-1-YLIDENE]-3-SULFONATOBENZENEMETHANAMINIUM

5863-49-0

MFCD21609069

C35 H30 Cl N2 O6 S2 . Na

697.205

InChI=1S/C35H31ClN2O6S2.Na/c1-23-17-27(13-15-33(23)37-21-25-7-5-9-29(19-25)45(39,40)41)35(31-11-3-4-12-32(31)36)28-14-16-34(24(2)18-28)38-22-26-8-6-10-30(20-26)46(42,43)44;/h3-20,37H,21-22H2,1-2H3,(H,39,40,41)(H,42,43,44);/q;+1/p-1/b35-28+,38-34+;

InChIKey=QRWWEPUELJCELZ-TXLLBSHVSA-M

Cc1cc(ccc1NCc2cccc(c2)S(=O)(=O)O)/C(=C\3/C=C/C(=N\Cc4cccc(c4)S(=O)(=O)[O-])/C(=C3)C)/c5ccccc5Cl.[Na+]

H bond donor:2

H bond acceptor:8

XLogP3:5.0

Bulk/Fine:F