Chemical : (1R,2R,1'R,2'R)-2,2'-{(3-Methylpentane-1,5-diyl)bis[oxy(3-oxopropane-3,1-diyl)]}bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium}
Casrn : 1193104-79-8 |
MolName : (1R,2R,1'R,2'R)-2,2'-{(3-Methylpentane-1,5-diyl)bis[oxy(3-oxopropane-3,1-diyl)]}bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium} |
MolecularFormula : C54H74N2O12 |
Smiles : CC(CCOC(CC[N@@+](C)(CC1)[C@H](Cc(cc2)cc(OC)c2OC)c(cc2OC)c1cc2OC)=O)CCOC(CC[N@@+](C)(CC1)[C@H](Cc(cc2)cc(OC)c2OC)c(cc2OC)c1cc2OC)=O |
InChI : InChI=1S/C54H74N2O12/c1-36(20-26-67-53(57)18-24-55(2)22-16-39-32-49(63-8)51(65-10)34-41(39)43(55)28-37-12-14-45(59-4)47(30-37)61-6)21-27-68-54(58)19-25-56(3)23-17-40-33-50(64-9)52(66-11)35-42(40)44(56)29-38-13-15-46(60-5)48(31-38)62-7/h12-15,30-36,43-44H, |
InChIK : IRCARIJAUYKSGC-MJQWJGMHSA-N |
CanonicalSyTyLFy : 4c3f2d213f318911 |
TotalMolweight : 943.184 |
Molweight : 943.184 |
MonoisotopicMass : 942.524178 |
CLogP : 1.9891 |
CLogS : -5.916 |
H Acceptors : 14 |
TotalSurfaceArea : 737.8 |
Relative PSA : 0.15023 |
PolarSurfaceArea : 126.44 |
Druglikeness : -1.5217 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : quart. ammonium |
Shape Index : 0.45588 |
Molecula Flexibility : 0.5391 |
Molecular Complexity : 1.0024 |
Fragments : 1 |
Non HAtoms : 68 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
StereoCenters : 4 |
Rotatable Bond : 26 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 40 |
Symmetricatoms : 33 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
2 Click to Load Molecule - (1R,2R,1'R,2'R)-2,2'-{(3-Methylpentane-1,5-diyl)bis[oxy(3-oxopropane-3,1-diyl)]}bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium}
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