Chemical : (2-Carboxylatoethyl)-3-((perfluoro-11-methyldodecyl)-2-hydroxypropyl)aminopropyldimethylammonium
Casrn : 93776-15-9 |
MolName : (2-Carboxylatoethyl)-3-((perfluoro-11-methyldodecyl)-2-hydroxypropyl)aminopropyldimethylammonium |
MolecularFormula : C24H23N2O3F27 |
Smiles : C[N+](C)(CCCNCC(CC(C(C(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)(F)F)(F)F)O)CCC([O-])=O |
InChI : InChI=1S/C24H23F27N2O3/c1-53(2,7-4-11(55)56)6-3-5-52-9-10(54)8-12(25,26)14(28,29)16(32,33)18(36,37)20(40,41)22(44,45)21(42,43)19(38,39)17(34,35)15(30,31)13(27,23(46,47)48)24(49,50)51/h10,52,54H,3-9H2,1-2H3/t10-/m0/s1 |
InChIK : CUFYORGVHPVESH-JTQLQIEISA-N |
CanonicalSyTyLFy : 3def7a5d8f6f5e6e |
TotalMolweight : 900.404 |
Molweight : 900.404 |
MonoisotopicMass : 900.127749 |
CLogP : 1.7978 |
CLogS : -9.305 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 502.59 |
Relative PSA : 0.088064 |
PolarSurfaceArea : 72.39 |
Druglikeness : -78.12 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.44643 |
Molecula Flexibility : 0.57179 |
Molecular Complexity : 1.0095 |
Fragments : 1 |
Non HAtoms : 56 |
NonCHAtoms : 32 |
Electronegative Atoms : 32 |
StereoCenters : 1 |
Rotatable Bond : 23 |
Sp3Atoms : 27 |
Symmetricatoms : 17 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
2 Click to Load Molecule - (2-Carboxylatoethyl)-3-((perfluoro-11-methyldodecyl)-2-hydroxypropyl)aminopropyldimethylammonium
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