Chemical : (1R-(1alpha,4abeta,10aalpha))-(1,2,3,4,4a,9,10,10a-Octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-yl)methylammonium tetrafluoroborate(1-)
Casrn : 93982-94-6 |
MolName : (1R-(1alpha,4abeta,10aalpha))-(1,2,3,4,4a,9,10,10a-Octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-yl)methylammonium tetrafluoroborate(1-) |
MolecularFormula : BF4.C20H32N |
Smiles : CC(C)c1cc(CC[C@H]([C@]2(C)CCC3)[C@]3(C)[NH2+]C)c2cc1.F[B-](F)(F)F |
InChI : InChI=1S/C20H31N.BF4/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(17,3)11-6-12-20(18,4)21-5;2-1(3,4)5/h7,9,13-14,18,21H,6,8,10-12H2,1-5H3;/q;-1/p+1/t18-,19-,20-;/m1./s1 |
InChIK : DGUSFPUACGIYRQ-DEXIKXDTSA-O |
CanonicalSyTyLFy : 59211927a99739d2 |
TotalMolweight : 373.284 |
Molweight : 286.481 |
MonoisotopicMass : 286.253474 |
CLogP : 3.2894 |
CLogS : -4.724 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 229.92 |
Relative PSA : 0.033664 |
PolarSurfaceArea : 16.61 |
Druglikeness : -3.8412 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52381 |
Molecula Flexibility : 0.28595 |
Molecular Complexity : 0.89773 |
Fragments : 2 |
Non HAtoms : 21 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 3 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 15 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
2 Click to Load Molecule - (1R-(1alpha,4abeta,10aalpha))-(1,2,3,4,4a,9,10,10a-Octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-yl)methylammonium tetrafluoroborate(1-)
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