Chemical : 2-[(Methoxycarbonyl)oxy]-N,N,N-trimethylethan-1-aminium iodide
Casrn : 70384-36-0 |
MolName : 2-[(Methoxycarbonyl)oxy]-N,N,N-trimethylethan-1-aminium iodide |
MolecularFormula : I.C7H16NO3 |
Smiles : C[N+](C)(C)CCOC(OC)=O.[I-] |
InChI : InChI=1S/C7H16NO3.HI/c1-8(2,3)5-6-11-7(9)10-4;/h5-6H2,1-4H3;1H/q+1;/p-1 |
InChIK : GCSBRXXEHVTADB-UHFFFAOYSA-M |
CanonicalSyTyLFy : 7802e72b9d6f635 |
TotalMolweight : 289.108 |
Molweight : 162.208 |
MonoisotopicMass : 162.113019 |
CLogP : -2.906 |
CLogS : -0.06 |
H Acceptors : 4 |
TotalSurfaceArea : 133.69 |
Relative PSA : 0.19014 |
PolarSurfaceArea : 35.53 |
Druglikeness : -7.0328 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.72727 |
Molecula Flexibility : 0.66698 |
Molecular Complexity : 0.41589 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |