Chem
J-GLOBAL ID：200907015388387901   Nikkaji number：J2.174.726B

1-(Cyclohexylamino)-2-[2-[(1-benzyl-3,3-dimethyl-5-sulfonato-3H-indole-1-ium)-2-yl]vinyl]-6-[2-(1-benzyl-3,3-dimethyl-5-sulfoindoline-2-ylidene)ethylidene]cyclohexene

1-(シクロヘキシルアミノ)-2-[2-[(1-ベンジル-3,3-ジメチル-5-スルホナト-3H-インドール-1-イウム)-2-イル]ビニル]-6-[2-(1-ベンジル-3,3-ジメチル-5-スルホインドリン-2-イリデン)エチリデン]シクロヘキセン
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： C50H55N2[N+]O5[O-]S2
Molecular formula furigana： C50-H55-N3-O6-S2
Molecular weight： 858.130
InChI： InChI=1S/C50H55N3O6S2/c1-49(2)42-31-40(60(54,55)56)25-27-44(42)52(33-35-15-8-5-9-16-35)46(49)29-23-37-19-14-20-38(48(37)51-39-21-12-7-13-22-39)24-30-47-50(3,4)43-32-41(61(57,58)59)26-28-45(43)53(47)34-36-17-10-6-11-18-36/h5-6,8-11,15-18,23-32,39H,7,12-14,19-22,33-34H2,1-4H3,(H2,54,55,56,57,58,59)
InChI key： XJLKSMPWEWZCIZ-UHFFFAOYSA-N
SMILES： CC1(C)C(=CC=C2CCCC(=C2NC2CCCCC2)C=CC2=[N+](Cc3ccccc3)c3ccc(cc3C2(C)C)S(=O)(=O)[O-])N(Cc2ccccc2)c2ccc(cc12)S(=O)(=O)O
Systematic name  (3)：
  • 1-(シクロヘキシルアミノ)-2-[2-[(1-ベンジル-3,3-ジメチル-5-スルホナト-3H-インドール-1-イウム)-2-イル]ビニル]-6-[2-(1-ベンジル-3,3-ジメチル-5-スルホインドリン-2-イリデン)エチリデン]シクロヘキセン
  • 1-ベンジル-2-(2-{3-[2-(1-ベンジル-3,3-ジメチル-5-スルホ-2,3-ジヒドロ-1H-インドール-2-イリデン)エチリデン]-2-(シクロヘキシルアミノ)シクロヘキサ-1-エン-1-イル}エテニル)-3,3-ジメチル-3H-インドール-1-イウム-5-スルホナート
  • 1-benzyl-2-(2-{3-[2-(1-benzyl-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-ylidene)ethylidene]-2-(cyclohexylamino)cyclohex-1-en-1-yl}ethenyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
Other name (1)：
  • 1-(Cyclohexylamino)-2-[2-[(1-benzyl-3,3-dimethyl-5-sulfonato-3H-indole-1-ium)-2-yl]vinyl]-6-[2-(1-benzyl-3,3-dimethyl-5-sulfoindoline-2-ylidene)ethylidene]cyclohexene
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