Chemical : 3,3'-[(2,4-Diphenylcyclobutane-1,3-diyl)bis(carbonyloxy)]bis(N,N,N-trimethylpropan-1-aminium) diiodide
Casrn : 10066-73-6 |
MolName : 3,3'-[(2,4-Diphenylcyclobutane-1,3-diyl)bis(carbonyloxy)]bis(N,N,N-trimethylpropan-1-aminium) diiodide |
MolecularFormula : I.I.C30H44N2O4 |
Smiles : C[N+](C)(C)CCCOC(C(C(C1C(OCCC[N+](C)(C)C)=O)c2ccccc2)C1c1ccccc1)=O.[I-].[I-] |
InChI : InChI=1S/C30H44N2O4.2HI/c1-31(2,3)19-13-21-35-29(33)27-25(23-15-9-7-10-16-23)28(26(27)24-17-11-8-12-18-24)30(34)36-22-14-20-32(4,5)6;;/h7-12,15-18,25-28H,13-14,19-22H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : YPGGCYOPKMHGLZ-UHFFFAOYSA-L |
CanonicalSyTyLFy : 659169ff38aa3f5d |
TotalMolweight : 750.489 |
Molweight : 496.689 |
MonoisotopicMass : 496.330108 |
CLogP : -1.8686 |
CLogS : -2.458 |
H Acceptors : 6 |
TotalSurfaceArea : 392.9 |
Relative PSA : 0.078493 |
PolarSurfaceArea : 52.6 |
Druglikeness : -0.64319 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.47222 |
Molecula Flexibility : 0.50894 |
Molecular Complexity : 0.83521 |
Fragments : 3 |
Non HAtoms : 36 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 14 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 20 |
Symmetricatoms : 22 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
2 Click to Load Molecule - 3,3'-[(2,4-Diphenylcyclobutane-1,3-diyl)bis(carbonyloxy)]bis(N,N,N-trimethylpropan-1-aminium) diiodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|