Chemical : 6-(Diethylcarbamoyl)-4-{3-[6-(diethylcarbamoyl)-1-ethylquinolin-4(1H)-ylidene]prop-2-en-1-yl}-1-ethylquinolin-1-ium iodide
Casrn : 91776-83-9 |
MolName : 6-(Diethylcarbamoyl)-4-{3-[6-(diethylcarbamoyl)-1-ethylquinolin-4(1H)-ylidene]prop-2-en-1-yl}-1-ethylquinolin-1-ium iodide |
MolecularFormula : I.C35H43N4O2 |
Smiles : CCN(CC)C(c(cc1)cc2c1N(CC)C=CC2=C=CCc1c(cc(cc2)C(N(CC)CC)=O)c2[n+](CC)cc1)=O.[I-] |
InChI : InChI=1S/C35H43N4O2.HI/c1-7-36(8-2)34(40)28-16-18-32-30(24-28)26(20-22-38(32)11-5)14-13-15-27-21-23-39(12-6)33-19-17-29(25-31(27)33)35(41)37(9-3)10-4;/h13,16-25H,7-12,14H2,1-6H3;1H/q+1;/p-1 |
InChIK : NCKBNCWQHGKFQC-UHFFFAOYSA-M |
CanonicalSyTyLFy : 1c8eab66cb572561 |
TotalMolweight : 678.652 |
Molweight : 551.752 |
MonoisotopicMass : 551.338601 |
CLogP : 1.6807 |
CLogS : -4.924 |
H Acceptors : 6 |
TotalSurfaceArea : 451.43 |
Relative PSA : 0.087478 |
PolarSurfaceArea : 47.74 |
Druglikeness : 3.84 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46341 |
Molecula Flexibility : 0.46915 |
Molecular Complexity : 0.93194 |
Fragments : 2 |
Non HAtoms : 41 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 10 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 14 |
Symmetricatoms : 4 |
Amides : 2 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
2 Click to Load Molecule - 6-(Diethylcarbamoyl)-4-{3-[6-(diethylcarbamoyl)-1-ethylquinolin-4(1H)-ylidene]prop-2-en-1-yl}-1-ethylquinolin-1-ium iodide
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