Chemical : 1-[2-(Acetyloxy)ethyl]-1-methylpyrrolidin-1-ium iodide
Casrn : 37147-81-2 |
MolName : 1-[2-(Acetyloxy)ethyl]-1-methylpyrrolidin-1-ium iodide |
MolecularFormula : I.C9H18NO2 |
Smiles : CC(OCC[N+]1(C)CCCC1)=O.[I-] |
InChI : InChI=1S/C9H18NO2.HI/c1-9(11)12-8-7-10(2)5-3-4-6-10;/h3-8H2,1-2H3;1H/q+1;/p-1 |
InChIK : HGUZAZPNVZUUHX-UHFFFAOYSA-M |
CanonicalSyTyLFy : f784bbe8c8b3be0 |
TotalMolweight : 299.147 |
Molweight : 172.247 |
MonoisotopicMass : 172.133754 |
CLogP : -2.4811 |
CLogS : -0.431 |
H Acceptors : 3 |
TotalSurfaceArea : 140.71 |
Relative PSA : 0.10959 |
PolarSurfaceArea : 26.3 |
Druglikeness : -1.7595 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.66667 |
Molecula Flexibility : 0.61677 |
Molecular Complexity : 0.4722 |
Fragments : 2 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |