Chemical : N-Dodecyl-N,N-dimethyldodecan-1-aminium nitrite
Casrn : 71308-04-8 |
MolName : N-Dodecyl-N,N-dimethyldodecan-1-aminium nitrite |
MolecularFormula : NO2.C26H56N |
Smiles : CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[O-]N=O |
InChI : InChI=1S/C26H56N.HNO2/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;2-1-3/h5-26H2,1-4H3;(H,2,3)/q+1;/p-1 |
InChIK : BGEWTAMQKQEHCF-UHFFFAOYSA-M |
CanonicalSyTyLFy : c59d57c26bbe1200 |
TotalMolweight : 428.743 |
Molweight : 382.738 |
MonoisotopicMass : 382.441274 |
CLogP : 6.8272 |
CLogS : -5.542 |
H Acceptors : 1 |
TotalSurfaceArea : 371.14 |
Relative PSA : -0.020531 |
Druglikeness : -19.907 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.92593 |
Molecula Flexibility : 0.56611 |
Molecular Complexity : 0.44158 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 22 |
Sp3Atoms : 27 |
Symmetricatoms : 13 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |