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4A3-Cit

CAT: 0931-TCL-00088-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0931-TCL-00088-02Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2768211-13-6
Target
Liposome
Related Pathways
Metabolism
Bioactivity
4A3-Cit is an ionizable lipid utilized in the formation of lipid nanoparticles (LNPs) .
Smiles
O=C(CCN(CCCN(CCCN(CCC(OCCOC(C(CSCCC(CC/C=C(C)/C)C)C)=O)=O)CCC(OCCOC(C(CSCCC(CC/C=C(C)/C)C)C)=O)=O)C)CCC(OCCOC(C(CSCCC(CC/C=C(C)/C)C)C)=O)=O)OCCOC(C(CSCCC(CC/C=C(C)\C)C)C)=O
Molecular Formula
C83H147N3O16S4
Molecular Weight
1571.33
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[3-[3-[3-[Bis[3-[2-[3-(3,7-dimethyloct-6-enylsulfanyl)-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-(3,7-dimethyloct-6-enylsulfanyl)-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-(3,7-dimethyloct-6-enylsulfanyl)-2-methylpropanoate
CAS Number2768211-13-6
PubChem CID162340880
IUPAC Name2-[3-[3-[3-[bis[3-[2-[3-(3,7-dimethyloct-6-enylsulfanyl)-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-(3,7-dimethyloct-6-enylsulfanyl)-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-(3,7-dimethyloct-6-enylsulfanyl)-2-methylpropanoate
Molecular FormulaC83H147N3O16S4
Molecular Weight1571.3
XLogP19.1
Topological Polar Surface Area321
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count23
Rotatable Bond Count76
Heavy Atom Count106
Formal Charge0
Complexity2180
SMILES
CC(CCC=C(C)C)CCSCC(C)C(=O)OCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCOC(=O)C(C)CSCCC(C)CCC=C(C)C)CCC(=O)OCCOC(=O)C(C)CSCCC(C)CCC=C(C)C)CCC(=O)OCCOC(=O)C(C)CSCCC(C)CCC=C(C)C
InChI
InChI=1S/C83H147N3O16S4/c1-64(2)24-18-28-68(9)36-56-103-60-72(13)80(91)99-52-48-95-76(87)32-44-85(45-33-77(88)96-49-53-100-81(92)73(14)61-104-57-37-69(10)29-19-25-65(3)4)42-22-40-84(17)41-23-43-86(46-34-78(89)97-50-54-101-82(93)74(15)62-105-58-38-70(11)30-20-26-66(5)6)47-35-79(90)98-51-55-102-83(94)75(16)63-106-59-39-71(12)31-21-27-67(7)8/h24-27,68-75H,18-23,28-63H2,1-17H3
InChIKey
XXANPQWCWMNBPY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[3-[3-[3-[Bis[3-[2-[3-(3,7-dimethyloct-6-enylsulfanyl)-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-(3,7-dimethyloct-6-enylsulfanyl)-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-(3,7-dimethyloct-6-enylsulfanyl)-2-methylpropanoate
CAS: 2768211-13-6
CID: 162340880
Formula: C83H147N3O16S4
MW: 1571.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1571.3
XLogP319.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count23
Rotatable Bond Count76
Exact Mass1569.96642030
Monoisotopic Mass1569.96642030
Topological Polar Surface Area321 Ų
Heavy Atom Count106
Formal Charge0
Complexity2180
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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