Chem
J-GLOBAL ID：200907056230923677   Nikkaji number：J468.240H

NB-598

NB-598
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： C27H31NOS2
Molecular formula furigana： C27-H31-N-O-S2
Molecular weight： 449.670
InChI： InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+
InChI key： KIRGLCXNEVICOG-SOFGYWHQSA-N
SMILES： CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(cs2)c2ccsc2)c1
Systematic name  (3)：
  • N-エチル-N-[(E)-6,6-ジメチル-2-ヘプテン-4-イニル]-3-[(3,3′-ビチオフェン-5-イル)メトキシ]ベンゼンメタンアミン
  • {[3-({[3,3'-ビチオフェン]-5-イル}メトキシ)フェニル]メチル}[(2E)-6,6-ジメチルヘプタ-2-エン-4-イン-1-イル]エチルアミン
  • {[3-({[3,3'-bithiophen]-5-yl}methoxy)phenyl]methyl}[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl]ethylamine
Other name (2)：
  • NB-598
  • N-Ethyl-N-[(E)-6,6-dimethyl-2-hepten-4-ynyl]-3-[(3,3′-bithiophen-5-yl)methoxy]benzenemethanamine
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