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DOTAP Chloride

CAT: 1596-AR-D07649-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D07649-02Size:25 Units
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CAS Number
132172-61-3
Molecular Formula
C42H80NO4. Cl
Molecular Weight
663.10 35.45
API Name
Dotap

Chemical Information

Dotap chloride
CAS Number132172-61-3
PubChem CID11636182
IUPAC Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium chloride
Molecular FormulaC42H80ClNO4
Molecular Weight698.5
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count37
Heavy Atom Count48
Formal Charge0
Complexity754
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-]
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-;
InChIKey
KSXTUUUQYQYKCR-LQDDAWAPSA-M
Chemical Structure
2D Structure
2D structure of Dotap chloride
CAS: 132172-61-3
CID: 11636182
Formula: C42H80ClNO4
MW: 698.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight698.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count37
Exact Mass697.5775877
Monoisotopic Mass697.5775877
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
Compound Is CanonicalizedYes

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