Chemical : 3-Ethyl-2-[3-(3-ethyl-5-methoxy-1,3-benzoselenazol-2(3H)-ylidene)prop-1-en-1-yl]-5-methoxy-1,3-benzoselenazol-3-ium iodide
Casrn : 93838-99-4 |
MolName : 3-Ethyl-2-[3-(3-ethyl-5-methoxy-1,3-benzoselenazol-2(3H)-ylidene)prop-1-en-1-yl]-5-methoxy-1,3-benzoselenazol-3-ium iodide |
MolecularFormula : I.C23H25N2O2Se2 |
Smiles : CCN1c(cc(cc2)OC)c2[Se]/C1=C/C=Cc1[n+](CC)c(cc(cc2)OC)c2[se]1.[I-] |
InChI : InChI=1S/C23H25N2O2Se2.HI/c1-5-24-18-14-16(26-3)10-12-20(18)28-22(24)8-7-9-23-25(6-2)19-15-17(27-4)11-13-21(19)29-23;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1 |
InChIK : URWKGTZRIOHYOE-UHFFFAOYSA-M |
CanonicalSyTyLFy : ef683f72f23f175c |
TotalMolweight : 646.284 |
Molweight : 519.384 |
MonoisotopicMass : 521.024643 |
CLogP : 1.3597 |
CLogS : -3.575 |
H Acceptors : 4 |
TotalSurfaceArea : 285.07 |
Relative PSA : 0.092293 |
PolarSurfaceArea : 25.58 |
Druglikeness : -2.4877 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium; unwanted atom |
Shape Index : 0.58621 |
Molecula Flexibility : 0.27224 |
Molecular Complexity : 0.88922 |
Fragments : 2 |
Non HAtoms : 29 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 9 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
2 Click to Load Molecule - 3-Ethyl-2-[3-(3-ethyl-5-methoxy-1,3-benzoselenazol-2(3H)-ylidene)prop-1-en-1-yl]-5-methoxy-1,3-benzoselenazol-3-ium iodide
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