Chemical : 6-Methyl-2-{(1E,3Z)-3-[6-methyl-1-(prop-2-en-1-yl)quinolin-2(1H)-ylidene]prop-1-en-1-yl}-1-(prop-2-en-1-yl)quinolin-1-ium iodide
Casrn : 51956-41-3 |
MolName : 6-Methyl-2-{(1E,3Z)-3-[6-methyl-1-(prop-2-en-1-yl)quinolin-2(1H)-ylidene]prop-1-en-1-yl}-1-(prop-2-en-1-yl)quinolin-1-ium iodide |
MolecularFormula : I.C29H29N2 |
Smiles : Cc(cc1)cc(C=C2)c1N(CC=C)/C2=C\C=C\c1[n+](CC=C)c2ccc(C)cc2cc1.[I-] |
InChI : InChI=1S/C29H29N2.HI/c1-5-18-30-26(14-12-24-20-22(3)10-16-28(24)30)8-7-9-27-15-13-25-21-23(4)11-17-29(25)31(27)19-6-2;/h5-17,20-21H,1-2,18-19H2,3-4H3;1H/q+1;/p-1 |
InChIK : NTXDTBHWZMLILU-UHFFFAOYSA-M |
CanonicalSyTyLFy : a0fc99171bd11333 |
TotalMolweight : 532.463 |
Molweight : 405.563 |
MonoisotopicMass : 405.233073 |
CLogP : 2.8465 |
CLogS : -6.5 |
H Acceptors : 2 |
TotalSurfaceArea : 340.55 |
Relative PSA : 0.018529 |
PolarSurfaceArea : 7.12 |
Druglikeness : -0.45282 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54839 |
Molecula Flexibility : 0.1905 |
Molecular Complexity : 0.86856 |
Fragments : 2 |
Non HAtoms : 31 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 5 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
2 Click to Load Molecule - 6-Methyl-2-{(1E,3Z)-3-[6-methyl-1-(prop-2-en-1-yl)quinolin-2(1H)-ylidene]prop-1-en-1-yl}-1-(prop-2-en-1-yl)quinolin-1-ium iodide
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