(2-Carboxylatoethyl)-3-((perfluorodecyl)-2-hydroxypropyl)aminopropyldimethylammonium

CAS Number: 93776-13-7

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

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C21H23N2O3F21

Molecular Weight

750.383

Drug-likeness

-105.7

CAS

93776-13-7

InChI key

RONIKGBQXOKGOO-JTQLQIEISA-N

SMILES

C[N+](C)(CCCNCC(CC(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)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	93776-13-7
Molecule Name	(2-Carboxylatoethyl)-3-((perfluorodecyl)-2-hydroxypropyl)aminopropyldimethylammonium
Molecular Formula	C21H23N2O3F21
SMILES	C[N+](C)(CCCNCC(CC(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)O)CCC([O-])=O
InChI	InChI=1S/C21H23F21N2O3/c1-44(2,7-4-11(46)47)6-3-5-43-9-10(45)8-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h10,43,45H,3-9H2,1-2H3/t10-/m0/s1
InChI Key	RONIKGBQXOKGOO-JTQLQIEISA-N
CanonicalSyTyLFy	6cfc20df002c5378
TotalMolweight	750.383
Molecular Weight	750.383
MonoisotopicMass	750.137331
CLogP	0.090201
CLogS	-7.285
H Acceptors	5
H Donors	2
TotalSurfaceArea	433.26
Relative PSA	0.10216
PolarSurfaceArea	72.39
Drug-likeness	-105.7
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.48936
Molecula Flexibility	0.57555
Molecular Complexity	0.96106
Fragments	1
Non HAtoms	47
NonCHAtoms	26
Electronegative Atoms	26
StereoCenters	1
Rotatable Bond	20
Sp3Atoms	24
Symmetricatoms	12
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
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167	ChemrytIQ
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100-71-0	none	none	none	C7H9N	107.155	-2.2725	ChemrytIQ
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299	ChemrytIQ
100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078	ChemrytIQ
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
100-81-2	none	none	none	C8H11N	121.182	-2.1005	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
100-74-3	high	none	high	C6H13NO	115.175	3.7593	ChemrytIQ
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ