Chemical : (1E)-N,N-Dioctadecyl-N'-(propan-2-yl)prop-2-enimidamide
Casrn : 63400-05-5 |
MolName : (1E)-N,N-Dioctadecyl-N'-(propan-2-yl)prop-2-enimidamide |
MolecularFormula : C42H84N2 |
Smiles : CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)/C(/C=C)=N/C(C)C |
InChI : InChI=1S/C42H84N2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(42(8-3)43-41(4)5)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h8,41H,3,6-7,9-40H2,1-2,4-5H3/b43-42+ |
InChIK : AHFUGVLAWSVGEF-HBSCQBRPSA-N |
CanonicalSyTyLFy : 22e5e7dfe5c28181 |
TotalMolweight : 617.143 |
Molweight : 617.143 |
MonoisotopicMass : 616.663448 |
CLogP : 16.435 |
CLogS : -10.272 |
H Acceptors : 2 |
TotalSurfaceArea : 600.69 |
Relative PSA : 0.025071 |
PolarSurfaceArea : 15.6 |
Druglikeness : -17.682 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.84091 |
Molecula Flexibility : 0.59433 |
Molecular Complexity : 0.58727 |
Fragments : 1 |
Non HAtoms : 44 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 36 |
Sp3Atoms : 39 |
Symmetricatoms : 19 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |