Chemical : N~1~,N~6~-Didodecyl-N~1~,N~1~,N~6~,N~6~-tetramethylhexane-1,6-bis(aminium) diiodide
Casrn : 27916-23-0 |
MolName : N~1~,N~6~-Didodecyl-N~1~,N~1~,N~6~,N~6~-tetramethylhexane-1,6-bis(aminium) diiodide |
MolecularFormula : I.I.C34H74N2 |
Smiles : CCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCC.[I-].[I-] |
InChI : InChI=1S/C34H74N2.2HI/c1-7-9-11-13-15-17-19-21-23-27-31-35(3,4)33-29-25-26-30-34-36(5,6)32-28-24-22-20-18-16-14-12-10-8-2;;/h7-34H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : UEXRNIUHKWUZFJ-UHFFFAOYSA-L |
CanonicalSyTyLFy : 2c5c4604d4e74d9c |
TotalMolweight : 764.776 |
Molweight : 510.976 |
MonoisotopicMass : 510.585198 |
CLogP : 5.4068 |
CLogS : -5.78 |
H Acceptors : 2 |
TotalSurfaceArea : 484.1 |
Relative PSA : -0.031481 |
Druglikeness : -19.907 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.88889 |
Molecula Flexibility : 0.5815 |
Molecular Complexity : 0.52698 |
Fragments : 3 |
Non HAtoms : 36 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 29 |
Sp3Atoms : 36 |
Symmetricatoms : 19 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
2 Click to Load Molecule - N~1~,N~6~-Didodecyl-N~1~,N~1~,N~6~,N~6~-tetramethylhexane-1,6-bis(aminium) diiodide
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