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CAT: 0752-26456-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0752-26456-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
121315-93-3
IATA Restriction
False
Storage Conditions
Argon gas, -20°C

Chemical Information

1,2-Distearoyl-3-dimethylammonium-propane
CAS Number121315-93-3
PubChem CID54287364
IUPAC Name[3-(dimethylamino)-2-octadecanoyloxypropyl] octadecanoate
Molecular FormulaC41H81NO4
Molecular Weight652.1
XLogP16.9
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count39
Heavy Atom Count46
Formal Charge0
Complexity638
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(CN(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C41H81NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-38-39(37-42(3)4)46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39H,5-38H2,1-4H3
InChIKey
RVBUSVJSKGVQQS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Distearoyl-3-dimethylammonium-propane
CAS: 121315-93-3
CID: 54287364
Formula: C41H81NO4
MW: 652.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight652.1
XLogP316.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count39
Exact Mass651.61656007
Monoisotopic Mass651.61656007
Topological Polar Surface Area55.8 Ų
Heavy Atom Count46
Formal Charge0
Complexity638
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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