Chemical : 3-Pentyl-2-[7-(3-pentyl-1,3-benzothiazol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzothiazol-3-ium iodide
Casrn : 159021-02-0 |
MolName : 3-Pentyl-2-[7-(3-pentyl-1,3-benzothiazol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzothiazol-3-ium iodide |
MolecularFormula : I.C31H37N2S2 |
Smiles : CCCCCN1c(cccc2)c2SC1=CC=CC=CC=Cc1[n+](CCCCC)c(cccc2)c2s1.[I-] |
InChI : InChI=1S/C31H37N2S2.HI/c1-3-5-16-24-32-26-18-12-14-20-28(26)34-30(32)22-10-8-7-9-11-23-31-33(25-17-6-4-2)27-19-13-15-21-29(27)35-31;/h7-15,18-23H,3-6,16-17,24-25H2,1-2H3;1H/q+1;/p-1 |
InChIK : LMEUJOYPQQOSLU-UHFFFAOYSA-M |
CanonicalSyTyLFy : b93d6f64d5175525 |
TotalMolweight : 628.681 |
Molweight : 501.781 |
MonoisotopicMass : 501.239813 |
CLogP : 4.8203 |
CLogS : -7.444 |
H Acceptors : 2 |
TotalSurfaceArea : 413.96 |
Relative PSA : 0.10668 |
PolarSurfaceArea : 60.66 |
Druglikeness : -2.1493 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.6 |
Molecula Flexibility : 0.26107 |
Molecular Complexity : 0.87275 |
Fragments : 2 |
Non HAtoms : 35 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 12 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 12 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
2 Click to Load Molecule - 3-Pentyl-2-[7-(3-pentyl-1,3-benzothiazol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzothiazol-3-ium iodide
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