Chem
J-GLOBAL ID：200907032504179230   Nikkaji number：J1.222.962C

MS-247

MS-247
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： C28H33Cl2N6O2[S+]
Molecular formula furigana： C28-H33-CL2-N6-O2-S
Molecular weight： 588.570
InChI： InChI=1S/C28H32Cl2N6O2S/c1-35-18-21(31-26(37)10-15-39(2)3)17-25(35)27-33-23-9-4-19(16-24(23)34-27)28(38)32-20-5-7-22(8-6-20)36(13-11-29)14-12-30/h4-9,16-18H,10-15H2,1-3H3,(H2-,31,32,33,34,37,38)/p+1
InChI key： LBEQFQLFUWDAFM-UHFFFAOYSA-O
SMILES： C[S+](C)CCC(=O)Nc1cc(c2nc3cc(ccc3[nH]2)C(=O)Nc2ccc(cc2)N(CCCl)CCCl)n(C)c1
Systematic name  (3)：
  • ジメチル[3-オキソ-3-[[1-メチル-5-[5-[[4-[ビス(2-クロロエチル)アミノ]フェニル]カルバモイル]-1H-ベンゾイミダゾール-2-イル]-1H-ピロール-3-イル]アミノ]プロピル]スルホニウム
  • [2-({5-[5-({4-[ビス(2-クロロエチル)アミノ]フェニル}カルバモイル)-1H-1,3-ベンゾジアゾール-2-イル]-1-メチル-1H-ピロール-3-イル}カルバモイル)エチル]ジメチルスルファニウム
  • [2-({5-[5-({4-[bis(2-chloroethyl)amino]phenyl}carbamoyl)-1H-1,3-benzodiazol-2-yl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)ethyl]dimethylsulfanium
Other name (2)：
  • Dimethyl[3-oxo-3-[[1-methyl-5-[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazole-2-yl]-1H-pyrrole-3-yl]amino]propyl]sulfonium
  • MS-247
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