Chemical : (2E,2'E)-N,N'-(1,4-Phenylene)di(heptan-2-imine)
Casrn : 94681-93-3 |
MolName : (2E,2'E)-N,N'-(1,4-Phenylene)di(heptan-2-imine) |
MolecularFormula : C20H32N2 |
Smiles : CCCCC/C(/C)=N/c(cc1)ccc1/N=C(\C)/CCCCC |
InChI : InChI=1S/C20H32N2/c1-5-7-9-11-17(3)21-19-13-15-20(16-14-19)22-18(4)12-10-8-6-2/h13-16H,5-12H2,1-4H3 |
InChIK : ZLFGKJQADVGIFQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : af99affb59073e2d |
TotalMolweight : 300.488 |
Molweight : 300.488 |
MonoisotopicMass : 300.256548 |
CLogP : 5.6138 |
CLogS : -4.792 |
H Acceptors : 2 |
TotalSurfaceArea : 278.32 |
Relative PSA : 0.082711 |
PolarSurfaceArea : 24.72 |
Druglikeness : -10.697 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.81818 |
Molecula Flexibility : 0.59118 |
Molecular Complexity : 0.59188 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 10 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 12 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |