Chemical : 3-Ethyl-2-(4-{3-[4-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)but-2-en-1-ylidene]-2-methylcyclohex-1-en-1-yl}buta-1,3-dien-1-yl)-1,3-benzothiazol-3-ium iodide
Casrn : 115920-77-9 |
MolName : 3-Ethyl-2-(4-{3-[4-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)but-2-en-1-ylidene]-2-methylcyclohex-1-en-1-yl}buta-1,3-dien-1-yl)-1,3-benzothiazol-3-ium iodide |
MolecularFormula : I.C33H35N2S2 |
Smiles : CCN1c(cccc2)c2SC1=CC=CC=C(CCC1)C(C)=C1C=CC=Cc1[n+](CC)c(cccc2)c2s1.[I-] |
InChI : InChI=1S/C33H35N2S2.HI/c1-4-34-28-19-8-10-21-30(28)36-32(34)23-12-6-15-26-17-14-18-27(25(26)3)16-7-13-24-33-35(5-2)29-20-9-11-22-31(29)37-33;/h6-13,15-16,19-24H,4-5,14,17-18H2,1-3H3;1H/q+1;/p-1 |
InChIK : DALNQOMSTNQHJB-UHFFFAOYSA-M |
CanonicalSyTyLFy : 958be09a72bb6229 |
TotalMolweight : 650.687 |
Molweight : 523.787 |
MonoisotopicMass : 523.224163 |
CLogP : 4.4045 |
CLogS : -7.176 |
H Acceptors : 2 |
TotalSurfaceArea : 419.07 |
Relative PSA : 0.10538 |
PolarSurfaceArea : 60.66 |
Druglikeness : 0.31222 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.56757 |
Molecula Flexibility : 0.16779 |
Molecular Complexity : 0.88227 |
Fragments : 2 |
Non HAtoms : 37 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 10 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
2 Click to Load Molecule - 3-Ethyl-2-(4-{3-[4-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)but-2-en-1-ylidene]-2-methylcyclohex-1-en-1-yl}buta-1,3-dien-1-yl)-1,3-benzothiazol-3-ium iodide
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