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Trimethyl{3-{4-[perfluoro-4-methyl-3-(propan-2-yl)pent-2-en-2-oxy]phenylsulfonylamino}propyl}ammonium iodide

CAS Number: 158658-62-9
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C[N+](C)(C)CCCNS(c(cc1)ccc1OC(C(F)(F)F)=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)(=O)=O.[I-]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
I.C21H20N2O3F17S
Molecular Weight
703.433
Drug-likeness
-19.859
CAS
158658-62-9
InChI key
JHIIGTLQSATSSP-UHFFFAOYSA-M
SMILES
C[N+](C)(C)CCCNS(c(cc1)ccc1OC(C(F)(F)F)=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)(=O)=O.[I-]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 158658-62-9
Molecule Name Trimethyl{3-{4-[perfluoro-4-methyl-3-(propan-2-yl)pent-2-en-2-oxy]phenylsulfonylamino}propyl}ammonium iodide
Molecular Formula I.C21H20N2O3F17S
SMILES C[N+](C)(C)CCCNS(c(cc1)ccc1OC(C(F)(F)F)=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)(=O)=O.[I-]
InChI InChI=1S/C21H20F17N2O3S.HI/c1-40(2,3)10-4-9-39-44(41,42)12-7-5-11(6-8-12)43-14(17(24,25)26)13(15(22,18(27,28)29)19(30,31)32)16(23,20(33,34)35)21(36,37)38;/h5-8,39H,4,9-10H2,1-3H3;1H/q+1;/p-1
InChI Key JHIIGTLQSATSSP-UHFFFAOYSA-M
CanonicalSyTyLFy 7ccff8fe09c703c5
TotalMolweight 830.333
Molecular Weight 703.433
MonoisotopicMass 703.092314
CLogP 3.8108
CLogS -6.613
H Acceptors 5
H Donors 1
TotalSurfaceArea 410.98
Relative PSA 0.10322
PolarSurfaceArea 63.78
Drug-likeness -19.859
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions quart. ammonium
Shape Index 0.38636
Molecula Flexibility 0.68621
Molecular Complexity 0.87019
Fragments 2
Non HAtoms 44
NonCHAtoms 23
Electronegative Atoms 23
Rotatable Bond 14
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 16
Symmetricatoms 23
Amides 1
Amines 1
AlkylAmines 1

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