Chemical : 2-[(2-{Dimethyl[3-(trimethylsilyl)propyl]azaniumyl}ethoxy)carbonyl]-1-methylquinolin-1-ium diiodide
Casrn : 113611-73-7 |
MolName : 2-[(2-{Dimethyl[3-(trimethylsilyl)propyl]azaniumyl}ethoxy)carbonyl]-1-methylquinolin-1-ium diiodide |
MolecularFormula : I.I.C21H34N2O2Si |
Smiles : C[N+](C)(CCC[Si](C)(C)C)CCOC(c1[n+](C)c2ccccc2cc1)=O.[I-].[I-] |
InChI : InChI=1S/C21H34N2O2Si.2HI/c1-22-19-11-8-7-10-18(19)12-13-20(22)21(24)25-16-15-23(2,3)14-9-17-26(4,5)6;;/h7-8,10-13H,9,14-17H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : YJELRXKWTNQZHX-UHFFFAOYSA-L |
CanonicalSyTyLFy : 357025e65f1e76ee |
TotalMolweight : 628.399 |
Molweight : 374.599 |
MonoisotopicMass : 374.238955 |
CLogP : -2.2971 |
CLogS : -4.475 |
H Acceptors : 4 |
TotalSurfaceArea : 294.65 |
Relative PSA : 0.0617 |
PolarSurfaceArea : 30.18 |
Druglikeness : -74.9 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : quart. ammonium |
Shape Index : 0.61538 |
Molecula Flexibility : 0.57564 |
Molecular Complexity : 0.75402 |
Fragments : 3 |
Non HAtoms : 26 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
Rotatable Bond : 9 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 13 |
Symmetricatoms : 3 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
2 Click to Load Molecule - 2-[(2-{Dimethyl[3-(trimethylsilyl)propyl]azaniumyl}ethoxy)carbonyl]-1-methylquinolin-1-ium diiodide
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