Chemical : 1-Methyl-3,5-bis[(tetradecyloxy)carbonyl]pyridin-1-ium iodide
Casrn : 648880-80-2 |
MolName : 1-Methyl-3,5-bis[(tetradecyloxy)carbonyl]pyridin-1-ium iodide |
MolecularFormula : I.C36H64NO4 |
Smiles : CCCCCCCCCCCCCCOC(c1cc(C(OCCCCCCCCCCCCCC)=O)c[n+](C)c1)=O.[I-] |
InChI : InChI=1S/C36H64NO4.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-40-35(38)33-30-34(32-37(3)31-33)36(39)41-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h30-32H,4-29H2,1-3H3;1H/q+1;/p-1 |
InChIK : VIZJUBHAAMNLDL-UHFFFAOYSA-M |
CanonicalSyTyLFy : 754634151d6922bc |
TotalMolweight : 701.807 |
Molweight : 574.907 |
MonoisotopicMass : 574.483534 |
CLogP : 8.2793 |
CLogS : -7.846 |
H Acceptors : 5 |
TotalSurfaceArea : 520.6 |
Relative PSA : 0.093815 |
PolarSurfaceArea : 56.48 |
Druglikeness : -23.108 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.85366 |
Molecula Flexibility : 0.52632 |
Molecular Complexity : 0.75329 |
Fragments : 2 |
Non HAtoms : 41 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 30 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 31 |
Symmetricatoms : 19 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |