Chem
J-GLOBAL ID：200907071899805865   Nikkaji number：J5.421F

Patent Blue V

パテントブルーV
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C27H31N[N+]NaO5[O-]S2
Molecular formula furigana： C27-H31-N2-NA-O6-S2
Molecular weight： 566.660
InChI： InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1
InChI key： SJEYSFABYSGQBG-UHFFFAOYSA-M
SMILES： CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)O[Na]
Systematic name  (4)：
  • N-[4-[[4-(ジエチルアミノ)フェニル](2-スルホナト-4-ソジオスルホフェニル)メチレン]-2,5-シクロヘキサジエン-1-イリデン]-N-エチルエタンアミニウム
  • 2-[α-[4-(ジエチルイミニオ)-2,5-シクロヘキサジエニリデン]-4-(ジエチルアミノ)ベンジル]-5-(ソジオオキシスルホニル)ベンゼンスルホナート
  • 2-{[4-(ジエチルアミノ)フェニル][4-(ジエチルイミニウミル)シクロヘキサ-2,5-ジエン-1-イリデン]メチル}-5-[(ソジオオキシ)スルホニル]ベンゼン-1-スルホナート
  • 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-[(sodiooxy)sulfonyl]benzene-1-sulfonate
Other name (36)：
  • スルファンブルー
  • Sulphan Blue
  • N-[4-[[4-(Diethylamino)phenyl](2-sulfonato-4-sodiosulfophenyl)methylene]-2,5-cyclohexadiene-1-ylidene]-N-ethylethanaminium
  • Patent Pure Blue VX
  • Patent Blue
Show all
CAS registry number： 129-17-9
Regulation number (4)：
  • (5)-1630
  • EINECS2049341
  • BP6830000
  • TSCA(129-17-9)
KEGG COMPOUND： C13725
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