10309-95-2 (孔雀绿,Malachite green cation)

结构式:
CAS号:
10309-95-2
中文名称:
孔雀绿
英文名称:
Malachite green cation
分子式:
C23H25N2
分子量:
329.458005666733

孔雀绿(10309-95-2)名称与标识符

名称

中文别名:
孔雀绿;
英文别名:
Methanaminium,N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-;[4-[(4-Dimethylaminophenyl)-phenylmethylidene]-1-cyclohexa-2,5-dienylidene]-dimethylazanium chloride;malachite green;Malachite green cation;Ammonium,[4-[p-(dimethylamino)-a-phenylbenzylidene]-2,5-cyclohexadien-1-ylidene]dimethyl- (8CI);[4-[α-Phenyl-4-(dimethylamino)benzylidene]-2,5-cyclohexadiene-1-ylidene]dimethyliminium;Dimethyl[4-[4-(dimethylamino)phenyl(phenyl)methylene]-2,5-cyclohexadiene-1-ylidene]aminium;[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;N-[4-[[4-(Dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methylmethanaminium;NCI60_004361;10309-95-2;UNII-AWT9R95TV1;18015-76-4;4-{[4-(dimethylamino)phenyl](phenyl)methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium;N-(4-((4-(dimethylamino)phenyl)(phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium;4-((4-(dimethylamino)phenyl)(phenyl)methylene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium;SR-01000944592;N-(4-((4-(Dimethylamino)phenyl)(phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium;N-(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium;Methanaminium, N-(4-((4-(dimethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, ethanedioate (1:?);Ammonium, (4-(p-(dimethylamino)-alpha-phenylbenzylidene)-2,5-cyclohexadien-1-ylidene)dimethyl-;Methanaminium, N-(4-((4-(dimethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, ethanedioate;EINECS 241-922-5;BDBM214729;Malachite green (quat N+);DTXCID1023784;malachite green(1+);AWT9R95TV1;Q27890431;Methanaminium, N-(4-((4-(dimethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-;Methanaminium, N-(4-((4-(dimethylamino)phenyl)-4-phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, oxalate;CHEBI:44107;DTXSID3043784;DB03895;NS00014996;SR-01000944592-1;SCHEMBL171205;CHEMBL1181633;Basic Green 4 oxalate;Malachite green (16);Basic Green 4;

标识符

InChIKey:
VFCNQNZNPKRXIT-UHFFFAOYSA-N
Inchi:
1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1
SMILES:
N(C)(C)C1C=CC(=CC=1)C(C1C=CC=CC=1)=C1C=CC(C=C1)=[N+](C)C |t:17,24|

孔雀绿(10309-95-2)物化性质

实验特性

  • PSA : 6.25

计算特性

  • 精确分子量 : 329.20195
  • 氢键供体数量 : 0
  • 氢键受体数量 : 1
  • 可旋转化学键数量 : 3
  • 同位素质量 : 329.201773806g/mol
  • 重原子数量 : 25
  • 复杂度 : 516
  • 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 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 4.8
  • 拓扑分子极性表面积 : 6.2Ų

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