Chemical : 1-[2-(1,2,3,6,7,8-Hexahydropyren-4-yl)-2-oxoethyl]pyridin-1-ium iodide
Casrn : 88535-48-2 |
MolName : 1-[2-(1,2,3,6,7,8-Hexahydropyren-4-yl)-2-oxoethyl]pyridin-1-ium iodide |
MolecularFormula : I.C23H22NO |
Smiles : O=C(C[n+]1ccccc1)c1c(CCC2)c3c2ccc(CCC2)c3c2c1.[I-] |
InChI : InChI=1S/C23H22NO.HI/c25-21(15-24-12-2-1-3-13-24)20-14-18-8-4-6-16-10-11-17-7-5-9-19(20)23(17)22(16)18;/h1-3,10-14H,4-9,15H2;1H/q+1;/p-1 |
InChIK : SDXLXMZLNFNEJR-UHFFFAOYSA-M |
CanonicalSyTyLFy : 8aa8f0ca984f4049 |
TotalMolweight : 455.334 |
Molweight : 328.434 |
MonoisotopicMass : 328.170139 |
CLogP : 0.3687 |
CLogS : -5.055 |
H Acceptors : 2 |
TotalSurfaceArea : 251.99 |
Relative PSA : 0.062701 |
PolarSurfaceArea : 20.95 |
Druglikeness : -4.5362 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48 |
Molecula Flexibility : 0.30125 |
Molecular Complexity : 0.93088 |
Fragments : 2 |
Non HAtoms : 25 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
2 Click to Load Molecule - 1-[2-(1,2,3,6,7,8-Hexahydropyren-4-yl)-2-oxoethyl]pyridin-1-ium iodide
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