Chemical : N,N-Diethyl-2-hydroxy-N-methylethan-1-aminium iodide
Casrn : 1112-77-2 |
MolName : N,N-Diethyl-2-hydroxy-N-methylethan-1-aminium iodide |
MolecularFormula : I.C7H18NO |
Smiles : CC[N+](C)(CC)CCO.[I-] |
InChI : InChI=1S/C7H18NO.HI/c1-4-8(3,5-2)6-7-9;/h9H,4-7H2,1-3H3;1H/q+1;/p-1 |
InChIK : ZUPIQQDLMLSRIB-UHFFFAOYSA-M |
CanonicalSyTyLFy : 59553951eac27abc |
TotalMolweight : 259.126 |
Molweight : 132.226 |
MonoisotopicMass : 132.138839 |
CLogP : -2.7812 |
CLogS : 0.065 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 117.55 |
Relative PSA : 0.046618 |
PolarSurfaceArea : 20.23 |
Druglikeness : -3.8897 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.66667 |
Molecula Flexibility : 0.879 |
Molecular Complexity : 0.48648 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |