Chemical : 2-Diazonio-1-[2-(trimethylazaniumyl)ethoxy]ethen-1-olate iodide
Casrn : 90032-56-7 |
MolName : 2-Diazonio-1-[2-(trimethylazaniumyl)ethoxy]ethen-1-olate iodide |
MolecularFormula : I.C7H14N3O2 |
Smiles : C[N+](C)(C)CCOC([O-])=C[N+]#N.[I-] |
InChI : InChI=1S/C7H14N3O2.HI/c1-10(2,3)4-5-12-7(11)6-9-8;/h6H,4-5H2,1-3H3;1H/q+1;/p-1 |
InChIK : KISCURMDLYNDKY-UHFFFAOYSA-M |
CanonicalSyTyLFy : df05f88b8bc22b38 |
TotalMolweight : 299.107 |
Molweight : 172.207 |
MonoisotopicMass : 172.108602 |
CLogP : -5.9247 |
CLogS : -1.029 |
H Acceptors : 5 |
TotalSurfaceArea : 150.49 |
Relative PSA : 0.31883 |
PolarSurfaceArea : 60.44 |
Druglikeness : -3.8697 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.75 |
Molecula Flexibility : 0.71092 |
Molecular Complexity : 0.46052 |
Fragments : 2 |
Non HAtoms : 12 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |