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
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
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1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
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100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548	ChemrytIQ
100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
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100009-88-9	none	none	none	C18H45N7	359.604	-4.1108	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
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100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
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1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
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100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
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100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
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1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
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