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Substance Name: 2-Naphthalenesulfonic acid, 7-((4,6-bis(4-(2-aminoethyl)-1-piperazinyl)-1,3,5-triazin-2-yl)amino)-3-(2-(4-((4-(2-(6-((4,6-bis(4-(2-aminoethyl)-1-piperazinyl)-1,3,5-triazin-2-yl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)benzoyl)amino)phenyl)diazenyl)-4-hydroxy-, formate methanesulfonate (1:?:?)
RN: 99784-47-1
InChIKey: FWBAASSNTFKMSC-BEVIFTPVSA-N

Classification Code

  • TSCA Flag P (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C63-H79-N25-O9-S2.x-C-H4-O3-S.x-C-H2-O2

Molecular Weight

  • 1536.7455
 
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Names and Synonyms

  • 2-Naphthalenesulfonic acid, 7-((4,6-bis(4-(2-aminoethyl)-1-piperazinyl)-1,3,5-triazin-2-yl)amino)-3-((4-((4-((6-((4,6-bis(4-(2-aminoethyl)-1-piperazinyl)-1,3,5-triazin-2-yl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)azo)benzoyl)amino)phenyl)azo)-4-hydroxy-, formate (salt) methanesulfonate (salt)
  • 2-Naphthalenesulfonic acid, 7-((4,6-bis(4-(2-aminoethyl)-1-piperazinyl)-1,3,5-triazin-2-yl)amino)-3-(2-(4-((4-(2-(6-((4,6-bis(4-(2-aminoethyl)-1-piperazinyl)-1,3,5-triazin-2-yl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)benzoyl)amino)phenyl)diazenyl)-4-hydroxy-, formate methanesulfonate (1:?:?)

Registry Numbers

CAS Registry Number

  • 99784-47-1

System Generated Number

  • 0099784471

Molecular Formulas

Molecular Formula

  • C63-H79-N25-O9-S2.x-C-H4-O3-S.x-C-H2-O2

Molecular Formula Fragments

  • C-H2-O2
  • C-H4-O3-S
  • C63-H79-N25-O9-S2
  • COMPONENT

Structure Descriptors

InChI

1S/C63H79N25O9S2.CH4O3S.CH2O2/c64-13-17-81-21-29-85(30-22-81)60-71-58(72-61(75-60)86-31-23-82(18-14-65)24-32-86)69-47-9-11-49-42(37-47)39-51(98(92,93)94)53(55(49)89)79-77-45-3-1-41(2-4-45)57(91)68-44-5-7-46(8-6-44)78-80-54-52(99(95,96)97)40-43-38-48(10-12-50(43)56(54)90)70-59-73-62(87-33-25-83(19-15-66)26-34-87)76-63(74-59)88-35-27-84(20-16-67)28-36-88;1-5(2,3)4;2-1-3/h1-12,37-40,89-90H,13-36,64-67H2,(H,68,91)(H,92,93,94)(H,95,96,97)(H,69,71,72,75)(H,70,73,74,76);1H3,(H,2,3,4);1H,(H,2,3)/b79-77+,80-78+;;

InChIKey

FWBAASSNTFKMSC-BEVIFTPVSA-N

Smiles

CS(=O)(=O)O.c1cc(ccc1C(=O)Nc2ccc(cc2)/N=N/c3c(cc4cc(ccc4c3O)Nc5nc(nc(n5)N6CCN(CC6)CCN)N7CCN(CC7)CCN)S(=O)(=O)O)/N=N/c8c(cc9cc(ccc9c8O)Nc1nc(nc(n1)N1CCN(CC1)CCN)N1CCN(CC1)CCN)S(=O)(=O)O.C(=O)O