Chemical : 3-Hydroxy-2,16-bis(4-methylmorpholin-4-ium-4-yl)androstan-17-one diiodide
Casrn : 50588-03-9 |
MolName : 3-Hydroxy-2,16-bis(4-methylmorpholin-4-ium-4-yl)androstan-17-one diiodide |
MolecularFormula : I.I.C29H50N2O4 |
Smiles : C[C@](CC1)([C@@H](CC2[N+]3(C)CCOCC3)[C@H](CC3)[C@H]1[C@@](C)(CC1[N+]4(C)CCOCC4)[C@@H]3C[C@@H]1O)C2=O.[I-].[I-] |
InChI : InChI=1S/C29H50N2O4.2HI/c1-28-8-7-22-21(23(28)18-24(27(28)33)30(3)9-13-34-14-10-30)6-5-20-17-26(32)25(19-29(20,22)2)31(4)11-15-35-16-12-31;;/h20-26,32H,5-19H2,1-4H3;2*1H/q+2;;/p-2/t20-,21-,22-,23-,24?,25?,26-,28+,29+;;/m1../s1 |
InChIK : JWLXBPYOWFIXDG-GCDHTBEUSA-L |
CanonicalSyTyLFy : 3731e1d1e986eafa |
TotalMolweight : 744.526 |
Molweight : 490.726 |
MonoisotopicMass : 490.377058 |
CLogP : -3.9265 |
CLogS : -2.391 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 352.12 |
Relative PSA : 0.087754 |
PolarSurfaceArea : 55.76 |
Druglikeness : -1.6815 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.45714 |
Molecula Flexibility : 0.31371 |
Molecular Complexity : 0.9724 |
Fragments : 3 |
Non HAtoms : 35 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 9 |
Rotatable Bond : 2 |
Rings Closures : 6 |
Small Rings : 6 |
Sp3Atoms : 33 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
2 Click to Load Molecule - 3-Hydroxy-2,16-bis(4-methylmorpholin-4-ium-4-yl)androstan-17-one diiodide
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