Chem
J-GLOBAL ID:200907004808364110   Nikkaji number:J353.642D

3-[[5-Chloro-2-[2-[[5-phenyl-3-(3-sulfonatobutyl)benzoxazol-2(3H)-ylidene]methyl]-1-butenyl]benzoxazol-3-ium]-3-yl]propane-1-sulfonic acid

3-[[5-クロロ-2-[2-[[5-フェニル-3-(3-スルホナトブチル)ベンゾオキサゾール-2(3H)-イリデン]メチル]-1-ブテニル]ベンゾオキサゾール-3-イウム]-3-イル]プロパン-1-スルホン酸
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: C32H33ClN[N+]O7[O-]S2
Molecular formula furigana: C32-H33-CL-N2-O8-S2
Molecular weight: 673.190
InChI: InChI=1S/C32H33ClN2O8S2/c1-3-23(18-31-34(15-7-17-44(36,37)38)28-21-26(33)11-13-30(28)43-31)19-32-35(16-14-22(2)45(39,40)41)27-20-25(10-12-29(27)42-32)24-8-5-4-6-9-24/h4-6,8-13,18-22H,3,7,14-17H2,1-2H3,(H-,36,37,38,39,40,41)
InChI key: BYQTWRXZZZOKSB-UHFFFAOYSA-N
SMILES: CCC(=Cc1oc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O)C=c1oc2ccc(cc2n1CCC(C)S(=O)(=O)[O-])c1ccccc1
Systematic name  (3):
  • 3-[[5-クロロ-2-[2-[[5-フェニル-3-(3-スルホナトブチル)ベンゾオキサゾール-2(3H)-イリデン]メチル]-1-ブテニル]ベンゾオキサゾール-3-イウム]-3-イル]プロパン-1-スルホン酸
  • 5-クロロ-2-(2-{[5-フェニル-3-(3-スルホナトブチル)-2,3-ジヒドロ-1,3-ベンゾオキサゾール-2-イリデン]メチル}ブタ-1-エン-1-イル)-3-(3-スルホプロピル)-1,3-ベンゾオキサゾール-3-イウム
  • 5-chloro-2-(2-{[5-phenyl-3-(3-sulfonatobutyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]methyl}but-1-en-1-yl)-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium
Other name (1):
  • 3-[[5-Chloro-2-[2-[[5-phenyl-3-(3-sulfonatobutyl)benzoxazol-2(3H)-ylidene]methyl]-1-butenyl]benzoxazol-3-ium]-3-yl]propane-1-sulfonic acid
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