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Dotap Chloride

Dotap Chloride

Synopsis, 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

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 Formula	C₄₂H₈₀ClNO₄
Molecular Weight	698.5 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	37
Exact Mass	697.5775877 g/mol
Monoisotopic Mass	697.5775877 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	754
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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.)