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Chemistry

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Also known as: 132172-61-3, (+/-)-dotap chloride, 1,2-dioleoyl-3-trimethylammonium-propane, chloride, Dotap chloride, (+/-)-, Dotap (chloride), Dotap
Molecular Formula
C42H80ClNO4
Molecular Weight
698.5  g/mol
InChI Key
KSXTUUUQYQYKCR-LQDDAWAPSA-M
FDA UNII
3R78UC794Z

Dotap Chloride
1 2D Structure

Dotap Chloride

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;chloride
2.1.2 InChI
InChI=1S/C42H80NO4.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,40H,6-19,24-39H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
2.1.3 InChI Key
KSXTUUUQYQYKCR-LQDDAWAPSA-M
2.1.4 Canonical SMILES
CCCCCCCCC=CCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC.[Cl-]
2.1.5 Isomeric SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-]
2.2 Other Identifiers
2.2.1 UNII
3R78UC794Z
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 1,2-dioleoyl-3-trimethylammoniumpropane

2. 1,2-dioleoyl-3-trimethylpropanammonium

3. 1,2-dioleoyloxy-3-(trimethylammonium)propane

4. 1,2-dotap

5. Dotap

6. N,n,n-trimethyl-2,3-bis((-1-oxo-octadecenyl)oxy)-(z,z)-1-propanaminium

7. N-(1-(2,3-dioleoyloxy)propyl)-n,n,n-trimethylammonium Methylsulfate

2.3.2 Depositor-Supplied Synonyms

1. 132172-61-3

2. (+/-)-dotap Chloride

3. 1,2-dioleoyl-3-trimethylammonium-propane, Chloride

4. Dotap Chloride, (+/-)-

5. Dotap (chloride)

6. Dotap

7. N-(1-(2,3-dioleoyloxy)propyl)-n,n,n-trimethylammonium Chloride

8. 3r78uc794z

9. 132172-61-3 (chloride)

10. 1-propanaminium, N,n,n-trimethyl-2,3-bis[[(9z)-1-oxo-9-octadecenyl]oxy]-, Chloride (1:1)

11. N,n,n-trimethyl-2,3-bis(oleoyloxy)propan-1-aminium Chloride

12. 1-propanaminium, N,n,n-trimethyl-2,3-bis(((9z)-1-oxo-9-octadecenyl)oxy)-, Chloride (1:1))

13. Unii-3r78uc794z

14. Schembl42595

15. Chembl133173

16. Hy-112754a

17. Bp-25622

18. Dotap Chloride, >=98% (tlc), Powder

19. Cs-0079672

20. H10361

21. 1,2-dioleoyl-3-trimethylammonium-propane,chloride

22. (2,3-dioleoyloxy-propyl)-trimethylammonium-chloride

23. J-006134

24. Q27257930

25. 2,3-bis[[(z)-octadec-9-enoyl]oxy]propyl-trimethylazanium Chloride

26. 2,3-bis[[(z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;chloride

27. 18:1 Tap (dotap), 1,2-dioleoyl-3-trimethylammonium-propane (chloride Salt), Chloroform

28. 18:1 Tap (dotap), 1,2-dioleoyl-3-trimethylammonium-propane (chloride Salt), Powder

29. 1,2-dioleoyl-3-trimethylammonium-propane Chloride1,2-dioleoyl-3-trimethylammonium-propane Chloride

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 698.5 g/mol
Molecular Formula C42H80ClNO4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count37
Exact Mass697.5775877 g/mol
Monoisotopic Mass697.5775877 g/mol
Topological Polar Surface Area52.6 Ų
Heavy Atom Count48
Formal Charge0
Complexity754
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Fluorescent Dyes

Chemicals that emit light after excitation by light. The wave length of the emitted light is usually longer than that of the incident light. Fluorochromes are substances that cause fluorescence in other substances, i.e., dyes used to mark or label other compounds with fluorescent tags. (See all compounds classified as Fluorescent Dyes.)


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