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NBD-PE

CAT: 0127-BUP21178-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21178-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
178119-00-1
Purity
=98%
Smiles
CCN(CC)CC.CCCCCCCCCCCCCCCC(O[C@H](COC(CCCCCCCCCCCCCCC)=O)COP(OCCNC1=CC=C([N+]([O-])=O)C2=NON=C12)(O)=O)=O

Chemical Information

Triethylamine (R)-2,3-bis(palmitoyloxy)propyl (2-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)ethyl) phosphate
CAS Number178119-00-1
PubChem CID165412512
IUPAC NameN,N-diethylethanamine;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
Molecular FormulaC49H90N5O11P
Molecular Weight956.2
Topological Polar Surface Area208
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count44
Heavy Atom Count66
Formal Charge0
Complexity1160
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])OC(=O)CCCCCCCCCCCCCCC.CCN(CC)CC
InChI
InChI=1S/C43H75N4O11P.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(48)54-35-37(57-41(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-56-59(52,53)55-34-33-44-38-31-32-39(47(50)51)43-42(38)45-58-46-43;1-4-7(5-2)6-3/h31-32,37,44H,3-30,33-36H2,1-2H3,(H,52,53);4-6H2,1-3H3/t37-;/m1./s1
InChIKey
LEJHDNAGUHKMLR-GKEJWYBXSA-N
Chemical Structure
2D Structure
2D structure of Triethylamine (R)-2,3-bis(palmitoyloxy)propyl (2-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)ethyl) phosphate
CAS: 178119-00-1
CID: 165412512
Formula: C49H90N5O11P
MW: 956.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight956.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count44
Exact Mass955.63744570
Monoisotopic Mass955.63744570
Topological Polar Surface Area208 Ų
Heavy Atom Count66
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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