Chemical : Benzoxazolium, 3-(2-methoxyethyl)-2-[2-[[3-(2-methoxyethyl)-5-phenyl-2(3H)-benzoxazolylidene]methyl]-1-buten-1-yl]-5-phenyl-, iodide (1:1)
Casrn : 13416-17-6 |
MolName : Benzoxazolium, 3-(2-methoxyethyl)-2-[2-[[3-(2-methoxyethyl)-5-phenyl-2(3H)-benzoxazolylidene]methyl]-1-buten-1-yl]-5-phenyl-, iodide (1:1) |
MolecularFormula : I.C37H37N2O4 |
Smiles : CCC(C=C1Oc(ccc(-c2ccccc2)c2)c2N1CCOC)=Cc1[n+](CCOC)c(cc(cc2)-c3ccccc3)c2o1.[I-] |
InChI : InChI=1S/C37H37N2O4.HI/c1-4-27(23-36-38(19-21-40-2)32-25-30(15-17-34(32)42-36)28-11-7-5-8-12-28)24-37-39(20-22-41-3)33-26-31(16-18-35(33)43-37)29-13-9-6-10-14-29;/h5-18,23-26H,4,19-22H2,1-3H3;1H/q+1;/p-1 |
InChIK : ZJLZKBRBTKTKHW-UHFFFAOYSA-M |
CanonicalSyTyLFy : 251ff534a0a80def |
TotalMolweight : 700.611 |
Molweight : 573.711 |
MonoisotopicMass : 573.275333 |
CLogP : 4.4644 |
CLogS : -9.253 |
H Acceptors : 6 |
TotalSurfaceArea : 455.93 |
Relative PSA : 0.11059 |
PolarSurfaceArea : 47.95 |
Druglikeness : 2.4313 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.48837 |
Molecula Flexibility : 0.35542 |
Molecular Complexity : 0.94439 |
Fragments : 2 |
Non HAtoms : 43 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 11 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 5 |
Aromatic Atoms : 27 |
Sp3Atoms : 12 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
2 Click to Load Molecule - Benzoxazolium, 3-(2-methoxyethyl)-2-[2-[[3-(2-methoxyethyl)-5-phenyl-2(3H)-benzoxazolylidene]methyl]-1-buten-1-yl]-5-phenyl-, iodide (1:1)
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