Chemical : (1R,2S)-1,2-Bis(4-methylphenyl)ethane-1,2-bis(aminium)
Casrn : 50764-59-5 |
MolName : (1R,2S)-1,2-Bis(4-methylphenyl)ethane-1,2-bis(aminium) |
MolecularFormula : C16H22N2 |
Smiles : Cc1ccc([C@@H]([C@@H](c2ccc(C)cc2)[NH3+])[NH3+])cc1 |
InChI : InChI=1S/C16H20N2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10,15-16H,17-18H2,1-2H3/p+2/t15-,16+ |
InChIK : UQUZLWQGLCLOBD-IYBDPMFKSA-P |
CanonicalSyTyLFy : 4dcdb8fddb129806 |
TotalMolweight : 242.365 |
Molweight : 242.365 |
MonoisotopicMass : 242.178298 |
CLogP : -4.7286 |
CLogS : -2.998 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 198 |
Relative PSA : 0.14626 |
PolarSurfaceArea : 55.28 |
Druglikeness : -2.7065 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.57315 |
Molecular Complexity : 0.63799 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : meso |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |