Chemical : 1-Propanaminium, 3-(dimethylamino)-N,N,N-trimethyl-, iodide
Casrn : 62126-65-2 |
MolName : 1-Propanaminium, 3-(dimethylamino)-N,N,N-trimethyl-, iodide |
MolecularFormula : I.C8H21N2 |
Smiles : CN(C)CCC[N+](C)(C)C.[I-] |
InChI : InChI=1S/C8H21N2.HI/c1-9(2)7-6-8-10(3,4)5;/h6-8H2,1-5H3;1H/q+1;/p-1 |
InChIK : HAVREXPIWJRNEZ-UHFFFAOYSA-M |
CanonicalSyTyLFy : 5f7204980fe9acd9 |
TotalMolweight : 272.169 |
Molweight : 145.269 |
MonoisotopicMass : 145.170473 |
CLogP : -2.9192 |
CLogS : 0.765 |
H Acceptors : 2 |
TotalSurfaceArea : 132.26 |
Relative PSA : -0.030773 |
PolarSurfaceArea : 3.24 |
Druglikeness : 2.232 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.7 |
Molecula Flexibility : 0.66537 |
Molecular Complexity : 0.44794 |
Fragments : 2 |
Non HAtoms : 10 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Sp3Atoms : 10 |
Symmetricatoms : 3 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |