Chemical : 3-Methyl-4-methylidene-2-oxo-8,8-bis(3-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-ium iodide
Casrn : 134070-01-2 |
MolName : 3-Methyl-4-methylidene-2-oxo-8,8-bis(3-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-ium iodide |
MolecularFormula : I.C27H35N2O2 |
Smiles : CN(C(C1(CC[N+](CCCc2ccccc2)(CCCc2ccccc2)CC1)O1)=C)C1=O.[I-] |
InChI : InChI=1S/C27H35N2O2.HI/c1-23-27(31-26(30)28(23)2)17-21-29(22-18-27,19-9-15-24-11-5-3-6-12-24)20-10-16-25-13-7-4-8-14-25;/h3-8,11-14H,1,9-10,15-22H2,2H3;1H/q+1;/p-1 |
InChIK : RTZOUPCGTRNNAF-UHFFFAOYSA-M |
CanonicalSyTyLFy : f2ef35dd58fff0d0 |
TotalMolweight : 546.487 |
Molweight : 419.587 |
MonoisotopicMass : 419.269853 |
CLogP : 2.1322 |
CLogS : -4.338 |
H Acceptors : 4 |
TotalSurfaceArea : 332.97 |
Relative PSA : 0.056972 |
PolarSurfaceArea : 29.54 |
Druglikeness : -4.5955 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.48387 |
Molecula Flexibility : 0.42663 |
Molecular Complexity : 0.7679 |
Fragments : 2 |
Non HAtoms : 31 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 14 |
Symmetricatoms : 13 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
2 Click to Load Molecule - 3-Methyl-4-methylidene-2-oxo-8,8-bis(3-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-ium iodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|