(T-4)-Bis[3-[[(carboxy-??O)methyl](4-methylphenyl)amino-??N]-2-hydroxypropyl 2-methyl-2-propenoato]magnesium
CAS Number: 211810-95-6
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CC(C(OCC(C[N-](CC([O-2])=O)c1ccc(C)cc1)O)=O)=C.CC(C(OCC(C[N-](CC([O-2])=O)c1ccc(C)cc1)O)=O)=C.[Mg+6]
Molecule Information
Mutagenic: high Tumorigenic: none Irritant: high
Formula
Mg.C16H20NO5.C16H20NO5
Molecular Weight
306.337
Drug-likeness
-23.835
CAS
211810-95-6
InChI key
ZEMHZYFJNDPVQE-UHFFFAOYSA-N
SMILES
CC(C(OCC(C[N-](CC([O-2])=O)c1ccc(C)cc1)O)=O)=C.CC(C(OCC(C[N-](CC([O-2])=O)c1ccc(C)cc1)O)=O)=C.[Mg+6]
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: high
| Property | Value |
| CAS Number | 211810-95-6 |
| Molecule Name | (T-4)-Bis[3-[[(carboxy-??O)methyl](4-methylphenyl)amino-??N]-2-hydroxypropyl 2-methyl-2-propenoato]magnesium |
| Molecular Formula | Mg.C16H20NO5.C16H20NO5 |
| SMILES | CC(C(OCC(C[N-](CC([O-2])=O)c1ccc(C)cc1)O)=O)=C.CC(C(OCC(C[N-](CC([O-2])=O)c1ccc(C)cc1)O)=O)=C.[Mg+6] |
| InChI | InChI=1S/2C16H20NO5.Mg/c2*1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h2*4-7,14,18H,1,8-10H2,2-3H3;/q2*-3;+6 |
| InChI Key | ZEMHZYFJNDPVQE-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 77b7b10b78abe69a |
| TotalMolweight | 636.979 |
| Molecular Weight | 306.337 |
| MonoisotopicMass | 306.134149 |
| CLogP | -1.4738 |
| CLogS | -2.178 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 226.16 |
| Relative PSA | 0.21746 |
| PolarSurfaceArea | 63.6 |
| Drug-likeness | -23.835 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Shape Index | 0.59091 |
| Molecula Flexibility | 0.6447 |
| Molecular Complexity | 0.65645 |
| Fragments | 3 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |