2-({2-[diethyl(methyl)ammonio]ethoxy}carbonyl)-1,1,6-trimethylpiperidinium diiodide
- 中文别名：地库碘铵
- 中文释义：地库碘铵
- 英文别名：diethyl-methyl-[2-(1,1,6-trimethylpiperidin-1-ium-2-carbonyl)oxyethyl]azanium,diiodide;
Iodure de dicolinium;
Dikoline;
Dikolin;
Dicolinii iodicum;
Of 816;
Dicolinium iodide;
Dicolinum;
Dicolin;
Ioduro de dicolinio;
Dicoline
- CAS No.：382-82-1
- 分子式：
C16H34N2O2I2
- 分子量：834.14
- 精确分子量：540.07100
- PSA：26.30000
- InChI：The Key: QELFXXJRVLWXTR-UHFFFAOYSA-M
- 分子结构式：
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- TN4721610
- CHEMICAL NAME :
- Piperidinium, 2-carboxy-1,1,6-trimethyl-, iodide, ester with diethyl(2-hydroxyethyl) methylammonium iodide
- CAS REGISTRY NUMBER :
- 382-82-1
- LAST UPDATED :
- 198806
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C16-H34-N2-O2.2I
- MOLECULAR WEIGHT :
- 540.32
- WISWESSER LINE NOTATION :
- T6KTJ A1 A1 BVO2K2&2&1 F1 &I 2
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 35 mg/kg
- TOXIC EFFECTS :
- Autonomic Nervous System - ganglion blocker
- REFERENCE :
- PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 2,617,1968
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:无
2.氢键供体数量:0
3.氢键受体数量:4
4.可旋转化学键数量:7
5.互变异构体数量:无
6.拓扑分子极性表面积:26.3
7.重原子数量:22
8.表面电荷:0
9.复杂度:324
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:2
13.确定化学键立构中心数量:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:3
