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Bis(2-hydroxyethyl)methyl(1-(perfluoro-9-methyldecyl))-2-hydroxyprop-3-ylammonium iodide

CAS Number: 94159-77-0
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C[N+](CCO)(CCO)CC(CC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O.[I-]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
I.C19H19NO3F23
Molecular Weight
746.318
Drug-likeness
-82.12
CAS
94159-77-0
InChI key
ACIXJWKFKMGNIK-QRPNPIFTSA-M
SMILES
C[N+](CCO)(CCO)CC(CC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O.[I-]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 94159-77-0
Molecule Name Bis(2-hydroxyethyl)methyl(1-(perfluoro-9-methyldecyl))-2-hydroxyprop-3-ylammonium iodide
Molecular Formula I.C19H19NO3F23
SMILES C[N+](CCO)(CCO)CC(CC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O.[I-]
InChI InChI=1S/C19H19F23NO3.HI/c1-43(2-4-44,3-5-45)7-8(46)6-9(20,21)11(23,24)13(27,28)15(31,32)17(35,36)16(33,34)14(29,30)12(25,26)10(22,18(37,38)39)19(40,41)42;/h8,44-46H,2-7H2,1H3;1H/q+1;/p-1/t8-;/m0./s1
InChI Key ACIXJWKFKMGNIK-QRPNPIFTSA-M
CanonicalSyTyLFy 92c6c617e2155b29
TotalMolweight 873.218
Molecular Weight 746.318
MonoisotopicMass 746.099763
CLogP 3.334
CLogS -7.355
H Acceptors 4
H Donors 3
TotalSurfaceArea 406.31
Relative PSA 0.07797
PolarSurfaceArea 60.69
Drug-likeness -82.12
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions quart. ammonium
Shape Index 0.3913
Molecula Flexibility 0.57913
Molecular Complexity 0.98129
Fragments 2
Non HAtoms 46
NonCHAtoms 27
Electronegative Atoms 27
StereoCenters 1
Rotatable Bond 18
Sp3Atoms 23
Symmetricatoms 17
Amines 1
AlkylAmines 1
StereoCon racemate

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