Chemical : (2,5-Dimethylpiperazine-1,4-diyl)di(ethane-2,1-diyl) bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate]
Casrn : 76891-00-4 |
MolName : (2,5-Dimethylpiperazine-1,4-diyl)di(ethane-2,1-diyl) bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate] |
MolecularFormula : C44H70N2O6 |
Smiles : CC1N(CCOC(CCc(cc2C(C)(C)C)cc(C(C)(C)C)c2O)=O)CC(C)N(CCOC(CCc(cc2C(C)(C)C)cc(C(C)(C)C)c2O)=O)C1 |
InChI : InChI=1S/C44H70N2O6/c1-29-27-46(20-22-52-38(48)18-16-32-25-35(43(9,10)11)40(50)36(26-32)44(12,13)14)30(2)28-45(29)19-21-51-37(47)17-15-31-23-33(41(3,4)5)39(49)34(24-31)42(6,7)8/h23-26,29-30,49-50H,15-22,27-28H2,1-14H3 |
InChIK : YLNFAKIIRVXDDQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 97c527aabcf6d52a |
TotalMolweight : 723.048 |
Molweight : 723.048 |
MonoisotopicMass : 722.523388 |
CLogP : 9.9494 |
CLogS : -7.396 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 584.2 |
Relative PSA : 0.13588 |
PolarSurfaceArea : 99.54 |
Druglikeness : -2.3923 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.64103 |
Molecular Complexity : 0.83887 |
Fragments : 1 |
Non HAtoms : 52 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 2 |
Rotatable Bond : 18 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 36 |
Symmetricatoms : 34 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
2 Click to Load Molecule - (2,5-Dimethylpiperazine-1,4-diyl)di(ethane-2,1-diyl) bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate]
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