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317-52-2 分子结构
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N-{6-[(9H-fluoren-9-yl)dimethylazaniumyl]hexyl}-N,N-dimethyl-9H-fluoren-9-aminium dibromide

ChemBase编号:817
分子式:C36H42Br2N2
平均质量:662.54008
单一同位素质量:660.17147335
SMILES和InChIs

SMILES:
[Br-].[Br-].c1cccc2c1c1c(cccc1)C2[N+](CCCCCC[N+](C1c2ccccc2c2ccccc12)(C)C)(C)C
Canonical SMILES:
C[N+](C1c2ccccc2c2c1cccc2)(CCCCCC[N+](C1c2ccccc2c2c1cccc2)(C)C)C.[Br-].[Br-]
InChI:
InChI=1S/C36H42N2.2BrH/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;;/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;2*1H/q+2;;/p-2
InChIKey:
WDEFPRUEZRUYNW-UHFFFAOYSA-L

引用这个纪录

CBID:817 http://www.chembase.cn/molecule-817.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
N-{6-[(9H-fluoren-9-yl)dimethylazaniumyl]hexyl}-N,N-dimethyl-9H-fluoren-9-aminium dibromide
IUPAC传统名
N-[6-(9H-fluoren-9-yldimethylaminio)hexyl]-N,N-dimethyl-9H-fluoren-9-aminium dibromide
商标名
Mylaxen
Milaxen
别名
Hexafluorenium bromide
Hexafluorenium
Hexafluronium bromide
Hexafluronium
CAS号
317-52-2
PubChem SID
46507171
160964280
PubChem CID
9434

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
DrugBank DB00941 external link
PubChem 9434 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem
Acid pKa 16.639652  质子受体
质子供体 LogD (pH = 5.5) -0.2840138 
LogD (pH = 7.4) -0.2840138  Log P -0.2840138 
摩尔折射率 184.4936 cm3 极化性 65.706406 Å3
极化表面积 0.0 Å2 可自由旋转的化学键
里宾斯基五规则 false 

分子性质

分子性质

理化性质 生物活性(PubChem)
疏水性(logP)
-0.06 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00941 external link
Item Information
Drug Groups approved
Description Hexafluronium bromide is a neuromuscular blocking agent used in anesthesiology to prolong and potentiate the skeletal muscle relaxing action of suxamethonium during surgery. It is known to bind and block the activity of plasma cholinesterases.
Indication Used as an adjunct with succinylcholine (or suxamethonium chloride) to prolong muscle relaxation and to prevent succinylcholine-induced muscle fasciculations.
Pharmacology Hexafluronium bromide is a cholinesterase antagonist that can be used to prolong the relaxation effects of succinylcholine or suxamethonium chloride. Suxamethonium acts as a depolarizing muscle relaxant. It imitates the action of acetylcholine at the neuromuscular junction and is degraded by pseudocholinesterase, a plasma cholinesterase. The prolonged stimulation of the acetylcholine receptor results first in disorganized muscle contractions, then in profound relaxation. Cholinesterases catalyze the hydrolysis of the neurotransmitter acetylcholine into choline and acetic acid, a reaction necessary to allow a cholinergic neuron to return to its resting state after activation. There are two types of cholinesterase acetylcholinesterase and pseuodocholinesterase. The first hydrolyses acetylcholine more quickly; the latter hydrolyses butyrylcholine and succinylcholine more quickly. An absence or mutation of the pseudocholinesterase enzyme leads to a medical condition known simply as pseudocholinesterase deficiency. This is a silent condition that only manifests itself when people who have the deficiency receive the muscle relaxants succinylcholine or mivacurium during a surgery.
Toxicity LD50 = 280 mg/kg (mouse, oral)
Affected Organisms
Humans and other mammals
External Links
Wikipedia

参考文献

参考文献

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专利

专利

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