2667-89-2 (二苯甲酰二硫化硫胺,Bisbentiamine)

CAS号:
2667-89-2
中文名称:
二苯甲酰二硫化硫胺
英文名称:
Bisbentiamine
分子式:
C38H42N8O6S2
分子量:
770.920085430145

二苯甲酰二硫化硫胺(2667-89-2)名称与标识符

名称

中文别名:
二苯甲酰二硫化硫胺;双苯酰硫胺;
英文别名:
Bisbentiamine;N,N'-(Dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)formamide) dibenzoate;benzoylthiaminedisulfide;BENZOYLTHIAMINEDISULPHIDE;beprocin;beston;bis(o-benzoylthiamine)disulfide;bisbenthiamine;Bisbentiamin;BISBENTIAMINE DISULFIDE;btds;dibenzoate(ester);N,N'-bis-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-N,N'-[2,5-bis-(2-benzoyloxy-ethyl)-1,6-dimethyl-3,4-dithia-hexa-1,5-diene-1,6-diyl]-bis-formamide;O-Benzoylthiamindisulfid;O-benzoylthiamine disulfide;Thiamindisulfid-monosulfoxid-O-benzoylester;NS00007828;BISBENTIAMINE [MART.];SMR001827643;Bisbentiamine [INN:JAN];N,N'-(Dithiobis(2-(2-benzoyloxyethyl)-1-methylvinylene))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)formamide);SCHEMBL1649194;EINECS 220-206-6;BISBENTIAMINE [INN];BISBENTIAMINE [JAN];CHEBI:31288;AS-17379;Q27283980;NCGC00183879-02;Formamide, N,N'-(dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(N-((4-amino-2-methyl- 5-pyrimidinyl)methyl)-, dibenzoate (ester);Bisbentiaminedisulfide;Formamide,N,N'-[dithiobis[2-[2-(benzoyloxy)ethyl]-1-methyl-2,1-ethenediyl]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-;UNII-MEI78CAM16;SR-01000944879;Bisbentiaminum [INN-Latin];BISBENTIAMINE [WHO-DD];MEI78CAM16;Formamide, N,N'-(dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(N-((4-amino-1-methyl-5-pyrimidinyl)methyl)-, dibenzoate (ester);5-25-12-00170 (Beilstein Handbook Reference);2667-89-2;Bisbentiamina;Bisbentiaminum;BISBENTIAMINE [MI];BRN 0741598;SR-01000944879-1;Formamide, N,N'-(dithiobis(2-(2-(benzoyloxy)ethyl)-1-methyl-2,1-ethenediyl))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-;CHEMBL1987005;[(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate;Benzoylthiamine disulfide;Formamide, N,N'-(dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-, dibenzoate (ester);Bisbentiamina [INN-Spanish];MLS006010791;NCGC00183879-01;BENZOYLTHIAMINDISULFID;DTXSID7048586;IWXAZSAGYJHXPX-BCEWYCLDSA-N;BISBENTIAMINE (MART.);DTXCID7028512;Bisbentiaminum (INN-Latin);Bisbentiamina (INN-Spanish);Beston (TN);FB41608;220-206-6;

标识符

MDL:
MFCD01726426
InChIKey:
IWXAZSAGYJHXPX-BCEWYCLDSA-N
Inchi:
1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+
SMILES:
S(/C(/CCOC(C1C=CC=CC=1)=O)=C(\C)/N(C=O)CC1=CN=C(C)N=C1N)S/C(/CCOC(C1C=CC=CC=1)=O)=C(\C)/N(C=O)CC1=CN=C(C)N=C1N

二苯甲酰二硫化硫胺(2667-89-2)物化性质

实验特性

  • LogP : 8.43760
  • PSA : 247.42000
  • 折射率 : 1.654
  • 沸点 : 987.4°Cat760mmHg
  • 熔点 : 140-145 ºC
  • 闪点 : 551°C
  • 密度 : 1.331

计算特性

  • 精确分子量 : 770.26700
  • 氢键供体数量 : 2
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 19
  • 同位素质量 : 770.267
  • 重原子数量 : 54
  • 复杂度 : 1200
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 2
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 4
  • 拓扑分子极性表面积 : 247A^2

二苯甲酰二硫化硫胺(2667-89-2)国际标准相关数据

EINECS:
220-206-6

二苯甲酰二硫化硫胺(2667-89-2)推荐厂家 更多厂家(28)