Chemical : 2-[3-Benzyl-2,4,6-trioxo-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinan-1-yl]-N,N-diethyl-N-methylethan-1-aminium iodide
Casrn : 77967-02-3 |
MolName : 2-[3-Benzyl-2,4,6-trioxo-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinan-1-yl]-N,N-diethyl-N-methylethan-1-aminium iodide |
MolecularFormula : I.C24H36N3O3 |
Smiles : CC[N+](C)(CC)CCN(C(C(CC=C)(C(C)C)C(N1Cc2ccccc2)=O)=O)C1=O.[I-] |
InChI : InChI=1S/C24H36N3O3.HI/c1-7-15-24(19(4)5)21(28)25(16-17-27(6,8-2)9-3)23(30)26(22(24)29)18-20-13-11-10-12-14-20;/h7,10-14,19H,1,8-9,15-18H2,2-6H3;1H/q+1;/p-1/t24-;/m0./s1 |
InChIK : PTYJTADUMMXTSW-JIDHJSLPSA-M |
CanonicalSyTyLFy : d728dc1dae344173 |
TotalMolweight : 541.468 |
Molweight : 414.568 |
MonoisotopicMass : 414.275667 |
CLogP : 0.1554 |
CLogS : -2.613 |
H Acceptors : 6 |
TotalSurfaceArea : 330.8 |
Relative PSA : 0.11669 |
PolarSurfaceArea : 57.69 |
Druglikeness : -2.7523 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.43333 |
Molecula Flexibility : 0.5951 |
Molecular Complexity : 0.85231 |
Fragments : 2 |
Non HAtoms : 30 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 10 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 14 |
Symmetricatoms : 5 |
Amides : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
2 Click to Load Molecule - 2-[3-Benzyl-2,4,6-trioxo-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinan-1-yl]-N,N-diethyl-N-methylethan-1-aminium iodide
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