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10-Pyrene-PC

CAT: 0024-sc-204960ASize: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-204960ASize:5 mg
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CAS Number
95864-17-8

Chemical Information

1-Palmitoyl-2-(1'-pyreneoctanoyl)glycero-3-phosphochine

structure given in first source

CAS Number95864-17-8
PubChem CID196328
IUPAC Name[(2R)-3-hexadecanoyloxy-2-(10-pyren-1-yldecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC50H76NO8P
Molecular Weight850.1
XLogP14.7
Topological Polar Surface Area111
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count36
Heavy Atom Count60
Formal Charge0
Complexity1220
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
InChI
InChI=1S/C50H76NO8P/c1-5-6-7-8-9-10-11-12-13-14-17-20-23-29-47(52)56-39-45(40-58-60(54,55)57-38-37-51(2,3)4)59-48(53)30-24-21-18-15-16-19-22-26-41-31-32-44-34-33-42-27-25-28-43-35-36-46(41)50(44)49(42)43/h25,27-28,31-36,45H,5-24,26,29-30,37-40H2,1-4H3/t45-/m1/s1
InChIKey
ZZLOWUUVDRBGKM-WBVITSLISA-N
Chemical Structure
2D Structure
2D structure of 1-Palmitoyl-2-(1'-pyreneoctanoyl)glycero-3-phosphochine
CAS: 95864-17-8
CID: 196328
Formula: C50H76NO8P
MW: 850.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight850.1
XLogP314.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count36
Exact Mass849.53085538
Monoisotopic Mass849.53085538
Topological Polar Surface Area111 Ų
Heavy Atom Count60
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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