Chemical : N-(3-Hydroxypropyl)-2-methoxy-N,N-dimethyl-3-(octadecylsulfanyl)propan-1-aminium iodide
Casrn : 124581-94-8 |
MolName : N-(3-Hydroxypropyl)-2-methoxy-N,N-dimethyl-3-(octadecylsulfanyl)propan-1-aminium iodide |
MolecularFormula : I.C27H58NO2S |
Smiles : CCCCCCCCCCCCCCCCCCSCC(C[N+](C)(C)CCCO)OC.[I-] |
InChI : InChI=1S/C27H58NO2S.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-26-27(30-4)25-28(2,3)22-21-23-29;/h27,29H,5-26H2,1-4H3;1H/q+1;/p-1/t27-;/m0./s1 |
InChIK : IHOUGVVNZWYVIB-YCBFMBTMSA-M |
CanonicalSyTyLFy : 59cb3eac5c417aa |
TotalMolweight : 587.729 |
Molweight : 460.829 |
MonoisotopicMass : 460.418824 |
CLogP : 5.044 |
CLogS : -4.831 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 417.48 |
Relative PSA : 0.078974 |
PolarSurfaceArea : 54.76 |
Druglikeness : -19.874 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.87097 |
Molecula Flexibility : 0.61029 |
Molecular Complexity : 0.55597 |
Fragments : 2 |
Non HAtoms : 31 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 25 |
Sp3Atoms : 31 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
2 Click to Load Molecule - N-(3-Hydroxypropyl)-2-methoxy-N,N-dimethyl-3-(octadecylsulfanyl)propan-1-aminium iodide
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