Chemical : 3H-Indolium, 2,3,3-trimethyl-1-octadecyl-, iodide
Casrn : 73811-00-4 |
MolName : 3H-Indolium, 2,3,3-trimethyl-1-octadecyl-, iodide |
MolecularFormula : I.C29H50N |
Smiles : CCCCCCCCCCCCCCCCCC[N+]1=C(C)C(C)(C)c2c1cccc2.[I-] |
InChI : InChI=1S/C29H50N.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-30-26(2)29(3,4)27-23-20-21-24-28(27)30;/h20-21,23-24H,5-19,22,25H2,1-4H3;1H/q+1;/p-1 |
InChIK : KQZMCGJLGPJJHX-UHFFFAOYSA-M |
CanonicalSyTyLFy : 101bce23d72a91a4 |
TotalMolweight : 539.623 |
Molweight : 412.723 |
MonoisotopicMass : 412.394324 |
CLogP : 9.8068 |
CLogS : -7.689 |
H Acceptors : 1 |
TotalSurfaceArea : 366.14 |
Relative PSA : -0.014202 |
PolarSurfaceArea : 3.01 |
Druglikeness : -21.338 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.76667 |
Molecula Flexibility : 0.46298 |
Molecular Complexity : 0.8024 |
Fragments : 2 |
Non HAtoms : 30 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 17 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 22 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |