Chem
J-GLOBAL ID：200907035174220610   Nikkaji number：J993.390E

4-[[4-[4-(Trimethylaminio)butoxy]phenyl]azo]benzoic acid 3α-cholesteryl ester

4-[[4-[4-(トリメチルアミニオ)ブトキシ]フェニル]アゾ]安息香酸3α-コレステリル
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： C47H70N2[N+]O3
Molecular formula furigana： C47-H70-N3-O3
Molecular weight： 725.094
InChI： InChI=1S/C47H70N3O3/c1-33(2)12-11-13-34(3)42-24-25-43-41-23-16-36-32-40(26-28-46(36,4)44(41)27-29-47(42,43)5)53-45(51)35-14-17-37(18-15-35)48-49-38-19-21-39(22-20-38)52-31-10-9-30-50(6,7)8/h14-22,33-34,40-44H,9-13,23-32H2,1-8H3/q+1/t34-,40-,41+,42-,43+,44+,46+,47-/m1/s1
InChI key： NNCBVOCLKNVRPK-XZDBZCIDSA-N
SMILES： CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccc(cc1)N=Nc1ccc(OCCCC[N+](C)(C)C)cc1
Systematic name  (5)：
  • 4-[[4-[4-(トリメチルアミニオ)ブトキシ]フェニル]アゾ]安息香酸3α-コレステリル
  • [4-[4′-[(コレスタ-5-エン-3α-イルオキシ)カルボニル]アゾベンゼン-4-イルオキシ]ブチル]トリメチルアミニウム
  • トリメチル[4-[[4′-[(コレスタ-5-エン-3α-イル)オキシカルボニル]アゾベンゼン-4-イル]オキシ]ブチル]アミニウム
  • [4-(4-{2-[4-({[(1R,3aS,3bS,7R,9aR,9bS,11aR)-9a,11a-ジメチル-1-[(2R)-6-メチルヘプタン-2-イル]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-7-イル]オキシ}カルボニル)フェニル]ジアゼン-1-イル}フェノキシ)ブチル]トリメチルアザニウム
  • [4-(4-{2-[4-({[(1R,3aS,3bS,7R,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}carbonyl)phenyl]diazen-1-yl}phenoxy)butyl]trimethylazanium
Other name (3)：
  • 4-[[4-[4-(Trimethylaminio)butoxy]phenyl]azo]benzoic acid 3α-cholesteryl ester
  • [4-[4′-[(Cholesta-5-ene-3α-yloxy)carbonyl]azobenzene-4-yloxy]butyl]trimethylaminium
  • Trimethyl[4-[[4′-[(cholesta-5-ene-3α-yl)oxycarbonyl]azobenzene-4-yl]oxy]butyl]aminium
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