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Substance Name: EINECS 261-602-9
RN: 59097-99-3
InChIKey: GTDJETMMOMKJCD-VSMKTYMHSA-N

Molecular Formula

  • C50-H59-Cl-N4-O14-S2.2C5-H5-N

Molecular Weight

  • 1197.8181
 
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Names and Synonyms

Results Name

  • EINECS 261-602-9

Synonym

  • EINECS 261-602-9

Systematic Name

  • Benzoic acid, 3-((8-(acetylamino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)azo)-4-(5-((2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-1-oxobutyl)amino)-3-chloro-4-hydroxy-2-methylphenoxy)-, 1-butyl ester, compd. with pyridine (1:2)

Registry Numbers

CAS Registry Number

  • 59097-99-3

System Generated Number

  • 0059097993

Molecular Formulas

Molecular Formula

  • C50-H59-Cl-N4-O14-S2.2C5-H5-N

Molecular Formula Fragments

  • C5-H5-N
  • C50-H59-Cl-N4-O14-S2
  • COMPONENT

Structure Descriptors

InChI

1S/C50H59ClN4O14S2.2C5H5N/c1-11-15-20-67-48(60)29-16-18-39(34(22-29)54-55-44-41(71(64,65)66)23-30-21-32(70(61,62)63)25-35(52-28(6)56)42(30)46(44)58)69-40-26-36(45(57)43(51)27(40)5)53-47(59)37(12-2)68-38-19-17-31(49(7,8)13-3)24-33(38)50(9,10)14-4;2*1-2-4-6-5-3-1/h16-19,21-26,37,57-58H,11-15,20H2,1-10H3,(H,52,56)(H,53,59)(H,61,62,63)(H,64,65,66);2*1-5H/b55-54+;;

InChIKey

GTDJETMMOMKJCD-VSMKTYMHSA-N

Smiles

CCCCOC(=O)c1ccc(c(c1)/N=N/c2c(cc3cc(cc(c3c2O)NC(=O)C)S(=O)(=O)O)S(=O)(=O)O)Oc4cc(c(c(c4C)Cl)O)NC(=O)C(CC)Oc5ccc(cc5C(C)(C)CC)C(C)(C)CC.c1ccncc1.c1ccncc1