(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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Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
1000269-68-0	none	none	none	C14H24N4	248.373	0.99367	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
100-71-0	none	none	none	C7H9N	107.155	-2.2725	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
10003-67-5	none	none	none	C33H62O6	554.849	-22.973	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
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
100007-54-3	none	none	none	C28H30O13	574.533	-1.9839	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821	ChemrytIQ
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ