(2-Carboxylatoethyl)-3-((perfluoro-9-methyldecyl)-2-hydroxypropyl)aminopropyldimethylammonium

CAS Number: 93777-12-9

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C[N+](C)(CCCNCC(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)CCC([O-])=O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C22H23N2O3F23

Molecular Weight

800.39

Drug-likeness

-78.12

CAS

93777-12-9

InChI key

STUDPFBKDMTGFQ-JTQLQIEISA-N

SMILES

C[N+](C)(CCCNCC(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)CCC([O-])=O

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	93777-12-9
Molecule Name	(2-Carboxylatoethyl)-3-((perfluoro-9-methyldecyl)-2-hydroxypropyl)aminopropyldimethylammonium
Molecular Formula	C22H23N2O3F23
SMILES	C[N+](C)(CCCNCC(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)CCC([O-])=O
InChI	InChI=1S/C22H23F23N2O3/c1-47(2,7-4-11(49)50)6-3-5-46-9-10(48)8-12(23,24)14(26,27)16(30,31)18(34,35)20(38,39)19(36,37)17(32,33)15(28,29)13(25,21(40,41)42)22(43,44)45/h10,46,48H,3-9H2,1-2H3/t10-/m0/s1
InChI Key	STUDPFBKDMTGFQ-JTQLQIEISA-N
CanonicalSyTyLFy	66c3906c5de0e76f
TotalMolweight	800.39
Molecular Weight	800.39
MonoisotopicMass	800.134137
CLogP	0.3798
CLogS	-7.869
H Acceptors	5
H Donors	2
TotalSurfaceArea	456.37
Relative PSA	0.096983
PolarSurfaceArea	72.39
Drug-likeness	-78.12
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.46
Molecula Flexibility	0.59643
Molecular Complexity	0.98129
Fragments	1
Non HAtoms	50
NonCHAtoms	28
Electronegative Atoms	28
StereoCenters	1
Rotatable Bond	21
Sp3Atoms	25
Symmetricatoms	15
Amines	2
AlkylAmines	2
BasicNitrogens	1
AcidicOxygens	1
StereoCon	racemate

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344	ChemrytIQ
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762	ChemrytIQ
10003-67-5	none	none	none	C33H62O6	554.849	-22.973	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
100-74-3	high	none	high	C6H13NO	115.175	3.7593	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
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1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269	ChemrytIQ
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1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
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1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
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100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
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100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
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1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
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1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75	ChemrytIQ
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