Chemical : (6-Methylhept-5-en-2-yl)(triphenyl)phosphanium iodide
Casrn : 110207-82-4 |
MolName : (6-Methylhept-5-en-2-yl)(triphenyl)phosphanium iodide |
MolecularFormula : I.C26H30P |
Smiles : CC(CCC=C(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-] |
InChI : InChI=1S/C26H30P.HI/c1-22(2)14-13-15-23(3)27(24-16-7-4-8-17-24,25-18-9-5-10-19-25)26-20-11-6-12-21-26;/h4-12,14,16-21,23H,13,15H2,1-3H3;1H/q+1;/p-1/t23-;/m0./s1 |
InChIK : ZGGFRIBTVQXDTC-BQAIUKQQSA-M |
CanonicalSyTyLFy : c5f11cac5988dc77 |
TotalMolweight : 500.398 |
Molweight : 373.498 |
MonoisotopicMass : 373.208512 |
CLogP : 8.201 |
CLogS : -6.887 |
TotalSurfaceArea : 307.79 |
Druglikeness : -12.488 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.40741 |
Molecula Flexibility : 0.51621 |
Molecular Complexity : 0.70181 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 7 |
Symmetricatoms : 15 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |