85135-87-1 ((bis[(8alpha,9r)-9-hydroxy-6'-methoxycinchonanium] sulphate)

快速询单

结构式：

bis[(8alpha,9r)-9-hydroxy-6'-methoxycinchonanium] sulphateMOL文件

CAS号：

85135-87-1

英文名称：

bis[(8alpha,9r)-9-hydroxy-6'-methoxycinchonanium] sulphate

分子式：

C₄₀H₅₀N₄O₈S

分子量：

746.912009716034

bis[(8alpha,9r)-9-hydroxy-6'-methoxycinchonanium] sulphate(85135-87-1)名称与标识符

名称

英文别名：

bis[(8alpha,9r)-9-hydroxy-6'-methoxycinchonanium] sulphate;EINECS 285-707-4;85135-87-1;NS00092486;Bis((8alpha,9R)-9-hydroxy-6'-methoxycinchonanium) sulphate;

标识符

InChIKey：

RONWGALEIBILOG-VMJVVOMYSA-N

Inchi：

1S/2C20H24N2O2.H2O4S/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t2*13-,14-,19-,20+;/m00./s1

SMILES：

S(=O)(=O)([O-])[O-].O[C@H](C1C=CN=C2C=CC(=CC=12)OC)[C@@H]1C[C@@H]2CC[NH+]1C[C@@H]2C=C.O[C@H](C1C=CN=C2C=CC(=CC=12)OC)[C@@H]1C[C@@H]2CC[NH+]1C[C@@H]2C=C

bis[(8alpha,9r)-9-hydroxy-6'-methoxycinchonanium] sulphate(85135-87-1)物化性质

实验特性

沸点 : 911.6°Cat760mmHg
闪点 : 505.1°C

计算特性

精确分子量 : 1007.014885
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 66
同位素质量 : 1007.014885
重原子数量 : 70
复杂度 : 759
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
拓扑分子极性表面积 : 27.7

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