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Bis(2-hydroxyethyl)methyl(3-(perfluorododecyl)-2-hydroxypropyl)ammonium iodide

CAS Number: 93776-16-0
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C[N+](CCO)(CCO)CC(CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(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.C20H19NO3F25
Molecular Weight
796.325
Drug-likeness
-109.7
CAS
93776-16-0
InChI key
YKFJAJAZXNTEBV-QRPNPIFTSA-M
SMILES
C[N+](CCO)(CCO)CC(CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(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 93776-16-0
Molecule Name Bis(2-hydroxyethyl)methyl(3-(perfluorododecyl)-2-hydroxypropyl)ammonium iodide
Molecular Formula I.C20H19NO3F25
SMILES C[N+](CCO)(CCO)CC(CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(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/C20H19F25NO3.HI/c1-46(2-4-47,3-5-48)7-8(49)6-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45;/h8,47-49H,2-7H2,1H3;1H/q+1;/p-1/t8-;/m0./s1
InChI Key YKFJAJAZXNTEBV-QRPNPIFTSA-M
CanonicalSyTyLFy e533347b3aa4f95
TotalMolweight 923.225
Molecular Weight 796.325
MonoisotopicMass 796.096569
CLogP 4.4624
CLogS -8.207
H Acceptors 4
H Donors 3
TotalSurfaceArea 429.42
Relative PSA 0.073774
PolarSurfaceArea 60.69
Drug-likeness -109.7
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions quart. ammonium
Shape Index 0.40816
Molecula Flexibility 0.52361
Molecular Complexity 0.99311
Fragments 2
Non HAtoms 49
NonCHAtoms 29
Electronegative Atoms 29
StereoCenters 1
Rotatable Bond 19
Sp3Atoms 24
Symmetricatoms 16
Amines 1
AlkylAmines 1
StereoCon racemate

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