Chemical : 3-Dodecyl-2-[(1E,3Z)-3-(3-dodecyl-4-methyl-1,3-thiazol-2(3H)-ylidene)prop-1-en-1-yl]-4-methyl-1,3-thiazol-3-ium iodide
Casrn : 73075-27-1 |
MolName : 3-Dodecyl-2-[(1E,3Z)-3-(3-dodecyl-4-methyl-1,3-thiazol-2(3H)-ylidene)prop-1-en-1-yl]-4-methyl-1,3-thiazol-3-ium iodide |
MolecularFormula : I.C35H61N2S2 |
Smiles : CCCCCCCCCCCCN(C(C)=CS1)/C1=C/C=C/c1[n+](CCCCCCCCCCCC)c(C)cs1.[I-] |
InChI : InChI=1S/C35H61N2S2.HI/c1-5-7-9-11-13-15-17-19-21-23-28-36-32(3)30-38-34(36)26-25-27-35-37(33(4)31-39-35)29-24-22-20-18-16-14-12-10-8-6-2;/h25-27,30-31H,5-24,28-29H2,1-4H3;1H/q+1;/p-1 |
InChIK : OHKPRPRZEFEPLM-UHFFFAOYSA-M |
CanonicalSyTyLFy : b36729eb8afd1214 |
TotalMolweight : 700.915 |
Molweight : 574.015 |
MonoisotopicMass : 573.427613 |
CLogP : 9.0375 |
CLogS : -8.37 |
H Acceptors : 2 |
TotalSurfaceArea : 508.47 |
Relative PSA : 0.086849 |
PolarSurfaceArea : 60.66 |
Druglikeness : -14.403 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.79487 |
Molecula Flexibility : 0.46899 |
Molecular Complexity : 0.7569 |
Fragments : 2 |
Non HAtoms : 39 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 24 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 28 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
2 Click to Load Molecule - 3-Dodecyl-2-[(1E,3Z)-3-(3-dodecyl-4-methyl-1,3-thiazol-2(3H)-ylidene)prop-1-en-1-yl]-4-methyl-1,3-thiazol-3-ium iodide
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