3-[[[4-[(Heptadecafluorononenyl)oxy]phenyl]sulfonyl]amino]-N,N,N-trimethyl-1-propanaminium, iodide

CAS Number: 59493-70-8

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C[N+](C)(C)CCCNS(c(cc1)ccc1OC(F)=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)(=O)=O.[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

I.C21H20N2O3F17S

Molecular Weight

703.433

Drug-likeness

-99.791

CAS

59493-70-8

InChI key

QTARAUXTILIVID-UHFFFAOYSA-M

SMILES

C[N+](C)(C)CCCNS(c(cc1)ccc1OC(F)=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)(=O)=O.[I-]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	59493-70-8
Molecule Name	3-[[[4-[(Heptadecafluorononenyl)oxy]phenyl]sulfonyl]amino]-N,N,N-trimethyl-1-propanaminium, iodide
Molecular Formula	I.C21H20N2O3F17S
SMILES	C[N+](C)(C)CCCNS(c(cc1)ccc1OC(F)=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)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(23)13(22)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38;/h5-8,39H,4,9-10H2,1-3H3;1H/q+1;/p-1
InChI Key	QTARAUXTILIVID-UHFFFAOYSA-M
CanonicalSyTyLFy	d80aad8a178e40a8
TotalMolweight	830.333
Molecular Weight	703.433
MonoisotopicMass	703.092314
CLogP	4.5228
CLogS	-8.543
H Acceptors	5
H Donors	1
TotalSurfaceArea	410.98
Relative PSA	0.10322
PolarSurfaceArea	63.78
Drug-likeness	-99.791
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.5
Molecula Flexibility	0.61889
Molecular Complexity	0.91737
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	13
Amides	1
Amines	1
AlkylAmines	1

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
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100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
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100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
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1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
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100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
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