Chemical : (1Z)-3,12-Di(heptan-3-yl)-1,2-diazacyclododec-1-ene
Casrn : 74926-26-4 |
MolName : (1Z)-3,12-Di(heptan-3-yl)-1,2-diazacyclododec-1-ene |
MolecularFormula : C24H48N2 |
Smiles : CCCCC(CC)C(CCCCCCCC1)/N=N\C1C(CC)CCCC |
InChI : InChI=1S/C24H48N2/c1-5-9-17-21(7-3)23-19-15-13-11-12-14-16-20-24(26-25-23)22(8-4)18-10-6-2/h21-24H,5-20H2,1-4H3/b26-25- |
InChIK : DWZSUMOFIIVUOY-QPLCGJKRSA-N |
CanonicalSyTyLFy : b59912f301899454 |
TotalMolweight : 364.659 |
Molweight : 364.659 |
MonoisotopicMass : 364.381748 |
CLogP : 8.9212 |
CLogS : -6.568 |
H Acceptors : 2 |
TotalSurfaceArea : 342.22 |
Relative PSA : 0.067267 |
PolarSurfaceArea : 24.72 |
Druglikeness : -13.546 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.53846 |
Molecula Flexibility : 0.58906 |
Molecular Complexity : 0.58727 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 4 |
Rotatable Bond : 10 |
Rings Closures : 1 |
Sp3Atoms : 24 |
Symmetricatoms : 13 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |