Chemical : Pyrrolidinium, 1,1'-((3alpha,5beta,17beta)-androstane-3,17-diyl)bis(1-methyl-, diiodide
Casrn : 13861-14-8 |
MolName : Pyrrolidinium, 1,1'-((3alpha,5beta,17beta)-androstane-3,17-diyl)bis(1-methyl-, diiodide |
MolecularFormula : I.I.C29H52N2 |
Smiles : C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@](C)(CC1)[C@H]3C[C@@H]1[N+]1(C)CCCC1)[C@H]2[N+]1(C)CCCC1.[I-].[I-] |
InChI : InChI=1S/C29H52N2.2HI/c1-28-15-13-23(30(3)17-5-6-18-30)21-22(28)9-10-24-25-11-12-27(31(4)19-7-8-20-31)29(25,2)16-14-26(24)28;;/h22-27H,5-21H2,1-4H3;2*1H/q+2;;/p-2/t22-,23-,24-,25+,26+,27-,28+,29+;;/m1../s1 |
InChIK : MFQJSNKMXLSFCD-NDWXVGMKSA-L |
CanonicalSyTyLFy : 707fa692580bde05 |
TotalMolweight : 682.546 |
Molweight : 428.746 |
MonoisotopicMass : 428.413048 |
CLogP : -0.722 |
CLogS : -4.376 |
H Acceptors : 2 |
TotalSurfaceArea : 323.04 |
Relative PSA : -0.047177 |
Druglikeness : -0.47931 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.48387 |
Molecula Flexibility : 0.2502 |
Molecular Complexity : 0.94439 |
Fragments : 3 |
Non HAtoms : 31 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 8 |
Rotatable Bond : 2 |
Rings Closures : 6 |
Small Rings : 6 |
Sp3Atoms : 31 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
2 Click to Load Molecule - Pyrrolidinium, 1,1'-((3alpha,5beta,17beta)-androstane-3,17-diyl)bis(1-methyl-, diiodide
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