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    Dotap Chloride

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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.)