Chemical : N~3~,N~3~,N~3~,N~17~,N~17~,N~17~-Hexaethylandrostane-3,17-bis(aminium) diiodide
Casrn : 66-36-4 |
MolName : N~3~,N~3~,N~3~,N~17~,N~17~,N~17~-Hexaethylandrostane-3,17-bis(aminium) diiodide |
MolecularFormula : I.I.C31H60N2 |
Smiles : CC[N+](CC)(CC)C(CC1)[C@@](C)(CC2)C1[C@H](CC1)C2[C@@](C)(CC2)C1CC2[N+](CC)(CC)CC.[I-].[I-] |
InChI : InChI=1S/C31H60N2.2HI/c1-9-32(10-2,11-3)25-19-21-30(7)24(23-25)15-16-26-27-17-18-29(33(12-4,13-5)14-6)31(27,8)22-20-28(26)30;;/h24-29H,9-23H2,1-8H3;2*1H/q+2;;/p-2/t24?,25?,26-,27?,28?,29?,30+,31+;;/m1../s1 |
InChIK : DKVXSDORMFRGRX-AENYPYKRSA-L |
CanonicalSyTyLFy : f3940fd27b45cb8f |
TotalMolweight : 714.631 |
Molweight : 460.831 |
MonoisotopicMass : 460.475648 |
CLogP : 0.4596 |
CLogS : -4.804 |
H Acceptors : 2 |
TotalSurfaceArea : 371.56 |
Relative PSA : -0.041016 |
Druglikeness : -8.1311 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.45455 |
Molecula Flexibility : 0.48411 |
Molecular Complexity : 0.91899 |
Fragments : 3 |
Non HAtoms : 33 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 8 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 33 |
Symmetricatoms : 8 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
2 Click to Load Molecule - N~3~,N~3~,N~3~,N~17~,N~17~,N~17~-Hexaethylandrostane-3,17-bis(aminium) diiodide
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