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Substance Name: XB 596
RN: 153217-83-5
InChIKey: RASVFEKZOSGUBR-UHFFFAOYSA-N

Molecular Formula

  • C31-H25-N5-O8.C-H4-O3-S

Molecular Weight

  • 691.671
 
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Names and Synonyms

Name of Substance

  • XB 596

Synonyms

  • 2-(3-((4-(5-Nitro-1,3-dioxo-1H-benz(de)isoquinolin-2(3H)-yl)butyl)amino)propyl)-5-nitro-1H-benze(de)isoquinoline-1,3(2H)-dione monomethanesulfonate
  • 4-(3-(3-Nitronaphthalene-1,8-dicarboximido)propylamino)-1-(3-nitronaphthalene-1,8-dicarboximido)butane hydromethanesulfonate
  • XB 596

Systematic Name

  • 1H-Benze(de)isoquinoline-1,3(2H)-dione, 2-(3-((4-(5-nitro-1,3-dioxo-1H-benz(de)isoquinolin-2(3H)-yl)butyl)amino)propyl)-5-nitro-, monomethanesulfonate

Registry Numbers

CAS Registry Number

  • 153217-83-5

System Generated Number

  • 0153217835

Molecular Formulas

Molecular Formula

  • C31-H25-N5-O8.C-H4-O3-S

Molecular Formula Fragments

  • C-H4-O3-S
  • C31-H25-N5-O8
  • COMPONENT

Structure Descriptors

InChI

1S/C31H25N5O8.CH4O3S/c37-28-22-8-3-6-18-14-20(35(41)42)16-24(26(18)22)30(39)33(28)12-2-1-10-32-11-5-13-34-29(38)23-9-4-7-19-15-21(36(43)44)17-25(27(19)23)31(34)40;1-5(2,3)4/h3-4,6-9,14-17,32H,1-2,5,10-13H2;1H3,(H,2,3,4)

InChIKey

RASVFEKZOSGUBR-UHFFFAOYSA-N

Smiles

c12c3cc([N+](=O)[O-])cc1cccc2C(=O)N(C3=O)CCCNCCCCN1C(c2cccc3cc(cc(C1=O)c23)[N+](=O)[O-])=O.S(C)(=O)(=O)O