Chemical : 4-Butyl-4-methylmorpholin-4-ium iodide
Casrn : 93627-55-5 |
MolName : 4-Butyl-4-methylmorpholin-4-ium iodide |
MolecularFormula : I.C9H20NO |
Smiles : CCCC[N+]1(C)CCOCC1.[I-] |
InChI : InChI=1S/C9H20NO.HI/c1-3-4-5-10(2)6-8-11-9-7-10;/h3-9H2,1-2H3;1H/q+1;/p-1 |
InChIK : CAFDFRAVVKDCSO-UHFFFAOYSA-M |
CanonicalSyTyLFy : b9eaf4e2ab7b23b |
TotalMolweight : 285.164 |
Molweight : 158.264 |
MonoisotopicMass : 158.154489 |
CLogP : -1.9522 |
CLogS : -0.449 |
H Acceptors : 2 |
TotalSurfaceArea : 136.72 |
Relative PSA : 0.017408 |
PolarSurfaceArea : 9.23 |
Druglikeness : -6.3225 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.72727 |
Molecula Flexibility : 0.47344 |
Molecular Complexity : 0.61821 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |