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Substance Name: 1,5-Pentanedisulfon-m-anisidide, 4',4''-bis(9-acridinylamino)-, dimethanesulfonate, hydrate
RN: 66725-20-0
InChIKey: VHWIMFBLDHIUTC-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C45-H42-N6-O6-S2.2C-H4-O3-S.H2-O

Molecular Weight

  • 1037.22
 
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Names and Synonyms

  • 1,5-Pentanedisulfon-m-anisidide, 4',4''-bis(9-acridinylamino)-, dimethanesulfonate, hydrate

Registry Numbers

CAS Registry Number

  • 66725-20-0

System Generated Number

  • 0066725200

Molecular Formulas

Molecular Formula

  • C45-H42-N6-O6-S2.2C-H4-O3-S.H2-O

Molecular Formula Fragments

  • C-H4-O3-S
  • C45-H42-N6-O6-S2
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C45H42N6O6S2.2CH4O3S.H2O/c1-56-42-28-30(22-24-40(42)48-44-32-14-4-8-18-36(32)46-37-19-9-5-15-33(37)44)50-58(52,53)26-12-3-13-27-59(54,55)51-31-23-25-41(43(29-31)57-2)49-45-34-16-6-10-20-38(34)47-39-21-11-7-17-35(39)45;2*1-5(2,3)4;/h4-11,14-25,28-29,50-51H,3,12-13,26-27H2,1-2H3,(H,46,48)(H,47,49);2*1H3,(H,2,3,4);1H2

InChIKey

VHWIMFBLDHIUTC-UHFFFAOYSA-N

Smiles

C(CCCCS(=O)(Nc1cc(c(cc1)Nc1c2ccccc2nc2ccccc12)OC)=O)S(=O)(=O)Nc1cc(c(Nc2c3ccccc3nc3ccccc23)cc1)OC.CS(=O)(=O)O.CS(=O)(=O)O.O