Basic information
- Name:
3,5,9-Trioxa-4-phosphaheptacos-18-en-1-aminium,4-hydroxy-N,N,N-trimethyl-10-oxo-7-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]-, innersalt, 4-oxide, (7R,18Z)-
- Superlist Name:
- Dierucoyl phosphatidylcholine
- CAS No.:
4235-95-4
- Molecular Structure:
![Molecular Structure of 4235-95-4 (3,5,9-Trioxa-4-phosphaheptacos-18-en-1-aminium,4-hydroxy-N,N,N-trimethyl-10-oxo-7-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]-, innersalt, 4-oxide, (7R,18Z)-)](http://www.lookchem.com/300w/2010/0621/4235-95-4.jpg)
- Formula:
- C44H84NO8P
- Molecular Weight:
- 786.1134
- Synonyms:
- 3,5,9-Trioxa-4-phosphaheptacos-18-en-1-aminium,4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxo-9-octadecenyl)oxy]-, hydroxide,inner salt, 4-oxide, [R-(Z,Z)]-;3,5,9-Trioxa-4-phosphaheptacos-18-en-1-aminium,4-hydroxy-N,N,N-trimethyl-10-oxo-7-[[(9Z)-1-oxo-9-octadecenyl]oxy]-, innersalt, 4-oxide, (7R,18Z)- (9CI);Choline phosphate, 3-ester with L-1,2-diolein(6CI);Choline, hydroxide, dihydrogen phosphate, inner salt, ester withL-1,2-diolein (8CI);Olein, 1,2-di-, L-, dihydrogen phosphate, monoester withcholine hydroxide (8CI);1,2-Dioleoyl-L-a-lecithin;1,2-Dioleoyl-sn-glycero-3-phosphatidylcholine;1,2-Dioleoyl-sn-glycero-3-phosphocholine;1,2-Dioleoyl-sn-glycero-3-phosphorylcholine;1,2-Dioleoyl-sn-glycerol-3-phosphorylcholine;1,2-Dioleoyl-sn-phosphatidylcholine;1,2-Dioleyl-sn-glycero-3-phosphorylcholine;3,5,9-Trioxa-4-phosphaheptacos-18-en-1-aminium,4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxo-9-octadecenyl)oxy]-, inner salt,4-oxide, [R-(Z,Z)]-;DOPC;Dioleoyl L-a-lecithin;Dioleoyl-3-sn-phosphatidylcholine;Dioleoyl-L-a-glycerophosphocholine;Dioleoyl-L-a-glycerophosphorylcholine;Dioleoyl-L-a-phosphatidylcholine;Dioleoylphosphatidylcholine;L-Dioleoyl lecithin;L-a-Di(cis-9-octadecanoyl) lecithin;L-a-Dioleoyl phosphatidylcholine;L-a-Dioleoyllecithin;L-a-Dioleylphosphatidylcholine;PDD111;
- EINECS:
- 224-193-8
- Hazard Symbols:
Xn- Risk Codes:
- 22-38-40-48/20/22
- Safety Description:
- 36/37 Details
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Specification
The Dierucoyl phosphatidylcholine is an organic compound with the formula C44H84NO8P. The IUPAC name of this chemical is [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]2-(trimethylazaniumyl)ethyl phosphate. With the CAS registry number 4235-95-4, it is also named as 1,2-Dioleoyl-sn-glycero-3-phosphocholine. Besides, it should be stored in a dark, dry place at temperature of -20 °C.
Physical properties about Dierucoyl phosphatidylcholine are: (1)ACD/LogP: 11.31; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 13; (4)ACD/LogD (pH 7.4): 13; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 42; (12)Polar Surface Area: 121 Å2.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation and if swallowed and danger of serious damage to health by prolonged exposure. Besides, this chemical is irritating to skin and limited evidence of a carcinogenic effect. When you are using it, wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC[C@@H](OC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)CCCCCCC\C=C/CCCCCCCC
(2)InChI: InChI=1/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1
(3)InChIKey: SNKAWJBJQDLSFF-NVKMUCNABJ
(4)Std. InChI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1
(5)Std. InChIKey: SNKAWJBJQDLSFF-NVKMUCNASA-N