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3-Methyl-1,2,3,4,5,6-hexahydro-1,6-methano-3-benzazocinium | 136377-41-8
136377-41-8

Product Name:3-Methyl-1,2,3,4,5,6-hexahydro-1,6-methano-3-benzazocinium

CAS No:136377-41-8
MF:C13H16N+
MW:186.27284
CID:209936
PubChem ID:3036075
Names and Identifiers
  • 3-Methyl-1,2,3,4,5,6-hexahydro-1,6-methano-3-benzazocinium
  • (1R)-3-methyl-1,2,3,4,5,6-hexahydro-1,6-methano-3-benzazocine ethanedioate
  • 1,6-Methano-3-benzazocine, 1,2,3,4,5,6-hexahydro-3-methyl-, (1R)-, ethanedioate (1:1)
  • 3-Mhmb
  • DTXSID10929359
  • 136377-41-8
  • Oxalic acid--3-methyl-1,2,3,4,5,6-hexahydro-1,6-methano-3-benzazocine (1/1)
  • (8R)-10-methyl-10-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene
  • oxalic acid
  • InChIKey:WUBULSLKDVBXOA-UHFFFAOYSA-N
  • Inchi:InChI=1S/C13H16N/c1-10-6-7-11-9-14(8-10)13-5-3-2-4-12(11)13/h2-5,11H,6-9H2,1H3/q+1
  • SMILES:C[C+]1CCC2CN(C3C=CC=CC=32)C1
Chemical and Physical Properties

Computed Properties

  • 精确分子量: 277.13147
  • 氢键供体数量: 2
  • 氢键受体数量: 5
  • 可旋转化学键数量: 1
  • 同位素质量: 277.13140809g/mol
  • 重原子数量: 20
  • 复杂度: 285
  • 同位素原子数量: 0
  • 确定原子立构中心数量: 1
  • 不确定原子立构中心数量: 1
  • 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: 2
  • 拓扑分子极性表面积: 77.8Ų

Experimental Properties

  • PSA: 77.84
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