CAS Registry Number®
CAS Name
Pyridinium, 1,1′-[(6,13-dichloro-4,11-disulfotriphenodioxazine-3,10-diyl)bis[imino-2,1-ethanediylimino[6-[(2,5-disulfophenyl)amino]-1,3,5-triazine-4,2-diyl]]]bis[3-carboxy-, bis(inner salt)
Molecular Formula
C52H38Cl2N16O24S6
Other Names and Identifiers
InChI
InChI=1S/C52H38Cl2N16O24S6/c53-35-38-42(94-40-28(60-38)8-10-30(44(40)100(90,91)92)56-14-16-58-48-64-50(68-52(66-48)70-18-2-4-24(22-70)46(73)74)62-32-20-26(96(78,79)80)6-12-34(32)98(84,85)86)36(54)37-41(35)93-39-27(59-37)7-9-29(43(39)99(87,88)89)55-13-15-57-47-63-49(67-51(65-47)69-17-1-3-23(21-69)45(71)72)61-31-19-25(95(75,76)77)5-11-33(31)97(81,82)83/h1-12,17-22H,13-16H2,(H12-2,55,56,57,58,59,60,61,62,63,64,65,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92)
InChIKey
InChIKey=AKJWHPZFOGXPNB-UHFFFAOYSA-N
SMILES
S(=O)(=O)(O)C1=C2C(N=C3C(O2)=C(Cl)C=4C(=C3Cl)OC=5C(N4)=CC=C(NCCNC=6N=C(N=C(NC7=C(S(=O)(=O)O)C=CC(S(=O)(=O)O)=C7)N6)[N+]=8C=C(C([O-])=O)C=CC8)C5S(=O)(=O)O)=CC=C1NCCNC=9N=C(N=C(NC%10=C(S(=O)(=O)O)C=CC(S(=O)(=O)O)=C%10)N9)[N+]=%11C=C(C([O-])=O)C=CC%11
Canonical SMILES
O=C([O-])C1=CC=C[N+](=C1)C=2N=C(N=C(N2)NCCNC3=CC=C4N=C5C(Cl)=C6OC7=C(N=C6C(Cl)=C5OC4=C3S(=O)(=O)O)C=CC(NCCNC8=NC(=NC(=N8)[N+]=9C=CC=C(C9)C(=O)[O-])NC%10=CC(=CC=C%10S(=O)(=O)O)S(=O)(=O)O)=C7S(=O)(=O)O)NC%11=CC(=CC=C%11S(=O)(=O)O)S(=O)(=O)O
Other Names for this Substance
- Pyridinium, 1,1′-[(6,13-dichloro-4,11-disulfotriphenodioxazine-3,10-diyl)bis[imino-2,1-ethanediylimino[6-[(2,5-disulfophenyl)amino]-1,3,5-triazine-4,2-diyl]]]bis[3-carboxy-, bis(inner salt)
- Pyridinium, 1,1′-[(6,13-dichloro-4,11-disulfotriphenodioxazine-3,10-diyl)bis[imino-2,1-ethanediylimino[6-[(2,5-disulfophenyl)amino]-1,3,5-triazine-4,2-diyl]]]bis[3-carboxy-, dihydroxide, bis(inner salt)
- Triphenodioxazine, pyridinium deriv.
