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Substance Name: 3(2H)-Benzoxazolepropanesulfonic acid, 2-(3-(3-(1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)-5,5-dimethyl-1-cyclohexen-1-yl)-2-propen-1-ylidene)-
RN: 63059-65-4
InChIKey: JEBBXXFVVHQLAN-SHTHZFBYSA-N

Molecular Formula

  • C31-H33-N3-O8-S2

Molecular Weight

  • 639.747
 
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Names and Synonyms

Synonym

  • EINECS 263-832-5

Systematic Names

  • 2-(3-(3-(1,5-Dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-4H-pyrazol-4-ylidene)-5,5-dimethylcyclohex-1-en-1-yl)prop-2-enylidene)-2H-benzoxazole-3-propylsulphonic acid
  • 3(2H)-Benzoxazolepropanesulfonic acid, 2-(3-(3-(1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)-5,5-dimethyl-1-cyclohexen-1-yl)-2-propen-1-ylidene)-
  • 3(2H)-Benzoxazolepropanesulfonic acid, 2-(3-(3-(1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)-5,5-dimethyl-1-cyclohexen-1-yl)-2-propenylidene)-

Registry Numbers

CAS Registry Number

  • 63059-65-4

System Generated Number

  • 0063059654

Structure Descriptors

InChI

1S/C31H33N3O8S2/c1-21-29(30(35)34(32-21)24-12-14-25(15-13-24)44(39,40)41)23-18-22(19-31(2,3)20-23)8-6-11-28-33(16-7-17-43(36,37)38)26-9-4-5-10-27(26)42-28/h4-6,8-15,18H,7,16-17,19-20H2,1-3H3,(H,36,37,38)(H,39,40,41)/b8-6?,28-11?,29-23-

InChIKey

JEBBXXFVVHQLAN-SHTHZFBYSA-N

Smiles

C(=C1\N(c2c(cccc2)O1)CCCS(=O)(=O)O)\C=C/C1=C\C(=C2/C(=NN(C2=O)c2ccc(S(=O)(=O)O)cc2)C)CC(C1)(C)C