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88555-56-0 | 3,5,9-Trioxa-4-phosphanonatriacontan-1-aminium,4-hydroxy-N,N,N-trimethyl-10-oxo-7-[[1-oxo-6-(1-pyrenyl)hexyl]oxy]-, innersalt, 4-oxide
CAS No: 88555-56-0 Catalog No: AG004D6J MDL No:
Product Description
Catalog Number:
AG004D6J
Chemical Name:
3,5,9-Trioxa-4-phosphanonatriacontan-1-aminium,4-hydroxy-N,N,N-trimethyl-10-oxo-7-[[1-oxo-6-(1-pyrenyl)hexyl]oxy]-, innersalt, 4-oxide
CAS Number:
88555-56-0
Molecular Formula:
C60H96NO8P
Molecular Weight:
990.3799
IUPAC Name:
(4-oxo-2-pyren-1-yloxy-3-triacontanoyloxynonyl) 2-(trimethylazaniumyl)ethyl phosphate
InChI:
InChI=1S/C60H96NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-40-57(63)69-60(54(62)39-34-9-7-2)56(49-67-70(64,65)66-48-47-61(3,4)5)68-55-46-44-52-42-41-50-37-36-38-51-43-45-53(55)59(52)58(50)51/h36-38,41-46,56,60H,6-35,39-40,47-49H2,1-5H3
InChI Key:
IMENVZXFEUSSEB-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C(Oc1ccc2c3c1ccc1c3c(cc2)ccc1)COP(=O)(OCC[N+](C)(C)C)[O-])C(=O)CCCCC
Properties
Complexity:
1400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
989.687g/mol
Formal Charge:
0
Heavy Atom Count:
70
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
990.401g/mol
Monoisotopic Mass:
989.687g/mol
Rotatable Bond Count:
45
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
20.3
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