Chem
J-GLOBAL ID：200907095899600062   Nikkaji number：J2.232.408J

2-[4-(Dioctylamino)phenyl]-3-oxo-4-[[[3,3-dimethyl-5-carboxy-1-ethyl-3H-indole-1-ium]-2-yl]methylene]-1-cyclobutene-1-olate

2-[4-(ジオクチルアミノ)フェニル]-3-オキソ-4-[[[3,3-ジメチル-5-カルボキシ-1-エチル-3H-インドール-1-イウム]-2-イル]メチレン]-1-シクロブテン-1-オラート
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： C40H54N[N+]O3[O-]
Molecular formula furigana： C40-H54-N2-O4
Molecular weight： 626.882
InChI： InChI=1S/C40H54N2O4/c1-6-9-11-13-15-17-25-41(26-18-16-14-12-10-7-2)31-22-19-29(20-23-31)36-37(43)32(38(36)44)28-35-40(4,5)33-27-30(39(45)46)21-24-34(33)42(35)8-3/h19-24,27-28H,6-18,25-26H2,1-5H3,(H-,43,44,45,46)
InChI key： RFVOBLHQIXVYCY-UHFFFAOYSA-N
SMILES： CCCCCCCCN(CCCCCCCC)c1ccc(cc1)C1=C([O-])/C(=C/C2=[N+](CC)c3ccc(cc3C2(C)C)C(=O)O)/C1=O
Systematic name  (3)：
  • 2-[4-(ジオクチルアミノ)フェニル]-3-オキソ-4-[[[3,3-ジメチル-5-カルボキシ-1-エチル-3H-インドール-1-イウム]-2-イル]メチレン]-1-シクロブテン-1-オラート
  • 5-カルボキシ-2-{[(1Z)-3-[4-(ジオクチルアミノ)フェニル]-2-オキシド-4-オキソシクロブタ-2-エン-1-イリデン]メチル}-1-エチル-3,3-ジメチル-3H-インドール-1-イウム
  • 5-carboxy-2-{[(1Z)-3-[4-(dioctylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl}-1-ethyl-3,3-dimethyl-3H-indol-1-ium
Other name (1)：
  • 2-[4-(Dioctylamino)phenyl]-3-oxo-4-[[[3,3-dimethyl-5-carboxy-1-ethyl-3H-indole-1-ium]-2-yl]methylene]-1-cyclobutene-1-olate
Thsaurus map：
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