Chemical : (1R,2R)-1-[(3,4-Dimethoxyphenyl)methyl]-2-{3-[(5-hydroxypentyl)oxy]-3-oxopropyl}-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
Casrn : 1100676-15-0 |
MolName : (1R,2R)-1-[(3,4-Dimethoxyphenyl)methyl]-2-{3-[(5-hydroxypentyl)oxy]-3-oxopropyl}-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium |
MolecularFormula : C29H42NO7 |
Smiles : C[N@+](CCC(OCCCCCO)=O)(CC1)[C@H](Cc(cc2)cc(OC)c2OC)c(cc2OC)c1cc2OC |
InChI : InChI=1S/C29H42NO7/c1-30(14-12-29(32)37-16-8-6-7-15-31)13-11-22-19-27(35-4)28(36-5)20-23(22)24(30)17-21-9-10-25(33-2)26(18-21)34-3/h9-10,18-20,24,31H,6-8,11-17H2,1-5H3/q+1/t24-,30-/m1/s1 |
InChIK : XFGQBTJDTYNZPQ-AYWVHJORSA-N |
CanonicalSyTyLFy : 2ee901aeffb7895 |
TotalMolweight : 516.652 |
Molweight : 516.652 |
MonoisotopicMass : 516.296129 |
CLogP : 1.1289 |
CLogS : -3.268 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 410.9 |
Relative PSA : 0.16676 |
PolarSurfaceArea : 83.45 |
Druglikeness : -15.695 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : quart. ammonium |
Shape Index : 0.51351 |
Molecula Flexibility : 0.48404 |
Molecular Complexity : 0.90219 |
Fragments : 1 |
Non HAtoms : 37 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 2 |
Rotatable Bond : 15 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 23 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
2 Click to Load Molecule - (1R,2R)-1-[(3,4-Dimethoxyphenyl)methyl]-2-{3-[(5-hydroxypentyl)oxy]-3-oxopropyl}-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
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