Chemical : 3H-Indolium, 1-hexadecyl-2,3,3-trimethyl-, iodide
Casrn : 60168-14-1 |
MolName : 3H-Indolium, 1-hexadecyl-2,3,3-trimethyl-, iodide |
MolecularFormula : I.C27H46N |
Smiles : CCCCCCCCCCCCCCCC[N+]1=C(C)C(C)(C)c2c1cccc2.[I-] |
InChI : InChI=1S/C27H46N.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28-24(2)27(3,4)25-21-18-19-22-26(25)28;/h18-19,21-22H,5-17,20,23H2,1-4H3;1H/q+1;/p-1 |
InChIK : LPDMYXAWHCZBDI-UHFFFAOYSA-M |
CanonicalSyTyLFy : 157397064452989c |
TotalMolweight : 511.569 |
Molweight : 384.669 |
MonoisotopicMass : 384.363024 |
CLogP : 8.898 |
CLogS : -7.149 |
H Acceptors : 1 |
TotalSurfaceArea : 338.62 |
Relative PSA : -0.015356 |
PolarSurfaceArea : 3.01 |
Druglikeness : -21.338 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.75 |
Molecula Flexibility : 0.46195 |
Molecular Complexity : 0.80135 |
Fragments : 2 |
Non HAtoms : 28 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 15 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 20 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |