Chemical : (2-Carboxyethyl)dimethyl[3-(perfluorooctanamido)propyl]ammonium
Casrn : 5158-52-1 |
MolName : (2-Carboxyethyl)dimethyl[3-(perfluorooctanamido)propyl]ammonium |
MolecularFormula : C16H17N2O3F15 |
Smiles : C[N+](C)(CCCNC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)=O)CCC([O-])=O |
InChI : InChI=1S/C16H17F15N2O3/c1-33(2,7-4-8(34)35)6-3-5-32-9(36)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h3-7H2,1-2H3,(H-,32,34,35,36) |
InChIK : JREGIWWPXUQSBC-UHFFFAOYSA-N |
CanonicalSyTyLFy : 18de1051377ebe0a |
TotalMolweight : 570.292 |
Molweight : 570.292 |
MonoisotopicMass : 570.099963 |
CLogP : -0.8823 |
CLogS : -4.972 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 335.31 |
Relative PSA : 0.13182 |
PolarSurfaceArea : 69.23 |
Druglikeness : -114.64 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.5 |
Molecula Flexibility : 0.65641 |
Molecular Complexity : 0.9009 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 20 |
Electronegative Atoms : 20 |
Rotatable Bond : 14 |
Sp3Atoms : 16 |
Symmetricatoms : 9 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |