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133304-92-4 | 3,5,9-Trioxa-4-phosphatricosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[[1-oxo-14-(1-pyrenyl)tetradecyl]oxy]-23-(1-pyrenyl)-, inner salt, 4-oxide (9CI)
CAS No: 133304-92-4 Catalog No: AG0014KO MDL No:
Product Description
Catalog Number:
AG0014KO
Chemical Name:
3,5,9-Trioxa-4-phosphatricosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[[1-oxo-14-(1-pyrenyl)tetradecyl]oxy]-23-(1-pyrenyl)-, inner salt, 4-oxide (9CI)
CAS Number:
133304-92-4
Molecular Formula:
C68H88NO8P
Molecular Weight:
1078.4020
IUPAC Name:
2,3-bis(14-pyren-1-yltetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
InChI:
InChI=1S/C68H88NO8P/c1-69(2,3)48-49-75-78(72,73)76-51-60(77-64(71)35-25-21-17-13-9-5-7-11-15-19-23-29-53-37-39-59-43-41-55-31-27-33-57-45-47-62(53)68(59)66(55)57)50-74-63(70)34-24-20-16-12-8-4-6-10-14-18-22-28-52-36-38-58-42-40-54-30-26-32-56-44-46-61(52)67(58)65(54)56/h26-27,30-33,36-47,60H,4-25,28-29,34-35,48-51H2,1-3H3
InChI Key:
XFHNRMZHGXJUMU-UHFFFAOYSA-N
SMILES:
O=C(OCC(OC(=O)CCCCCCCCCCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1)COP(=O)(OCC[N+](C)(C)C)[O-])CCCCCCCCCCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1
Properties
Complexity:
1760
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1077.625g/mol
Formal Charge:
0
Heavy Atom Count:
78
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1078.425g/mol
Monoisotopic Mass:
1077.625g/mol
Rotatable Bond Count:
40
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
20.3
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