Propanoic acid, 2-hydroxy-, ion(1-), 5′-[[4-[[7-[(1′,2′-dihydro-6′-hydroxy-3,4′-dimethyl-2′-oxo[1,3′-bipyridinium]-5′-yl)azo]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]phenyl]azo]-1′-[3-(dimethylamino)propyl]-1′,2′-dihydro-6′-hydroxy-4′-methyl-2′-oxo[1,3′-bipyridinium] (2:1)

89857-06-7

CAS Name

1,3′-Bipyridinium, 5′-[2-[4-[2-[7-[2-(1′,2′-dihydro-6′-hydroxy-3,4′-dimethyl-2′-oxo[1,3′-bipyridinium]-5′-yl)diazenyl]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]phenyl]diazenyl]-1′-[3-(dimethylamino)propyl]-1′,2′-dihydro-6′-hydroxy-4′-methyl-2′-oxo-, 2-hydroxypropanoate (1:2)

Molecular Formula

C₄₄H₄₃N₁₁O₈S.2C₃H₅O₃

Other Names and Identifiers

InChI

InChI=1S/C44H41N11O8S.C3H6O3/c1-26-11-9-21-54(25-26)38-27(2)35(41(57)45-42(38)58)49-48-32-13-12-29-23-34(64(61,62)63)37(40(56)33(29)24-32)51-47-31-16-14-30(15-17-31)46-50-36-28(3)39(53-19-7-6-8-20-53)44(60)55(43(36)59)22-10-18-52(4)5;1-2(4)3(5)6/h6-9,11-17,19-21,23-25H,10,18,22H2,1-5H3,(H3-2,45,46,47,48,49,50,51,56,57,58,59,60,61,62,63);2,4H,1H3,(H,5,6)/p+1

InChIKey

InChIKey=LVJZYQLOHSGXNR-UHFFFAOYSA-O

SMILES

OC=1C2=C(C=C(S(=O)(=O)O)C1N=NC3=CC=C(N=NC=4C(C)=C(C(=O)N(CCCN(C)C)C4O)[N+]=5C=CC=CC5)C=C3)C=CC(N=NC6=C(C)C(=C(O)NC6=O)[N+]=7C=C(C)C=CC7)=C2.C(C([O-])=O)(C)O

Canonical SMILES

O=C([O-])C(O)C.O=C1NC(O)=C(C(=C1N=NC=2C=CC3=CC(=C(N=NC4=CC=C(N=NC5=C(O)N(C(=O)C(=C5C)[N+]=6C=CC=CC6)CCCN(C)C)C=C4)C(O)=C3C2)S(=O)(=O)O)C)[N+]=7C=CC=C(C7)C

Other Names for this Substance