Chemical : 1-Ethyl-2-(2-{3-[2-(1-ethylquinolin-2(1H)-ylidene)ethylidene]-2-methoxycyclohex-1-en-1-yl}ethenyl)quinolin-1-ium iodide
Casrn : 70446-28-5 |
MolName : 1-Ethyl-2-(2-{3-[2-(1-ethylquinolin-2(1H)-ylidene)ethylidene]-2-methoxycyclohex-1-en-1-yl}ethenyl)quinolin-1-ium iodide |
MolecularFormula : I.C33H35N2O |
Smiles : CCN1c(cccc2)c2C=CC1=CC=C(CCC1)C(OC)=C1C=Cc1[n+](CC)c2ccccc2cc1.[I-] |
InChI : InChI=1S/C33H35N2O.HI/c1-4-34-29(21-17-25-11-6-8-15-31(25)34)23-19-27-13-10-14-28(33(27)36-3)20-24-30-22-18-26-12-7-9-16-32(26)35(30)5-2;/h6-9,11-12,15-24H,4-5,10,13-14H2,1-3H3;1H/q+1;/p-1 |
InChIK : POTBXVZBIBHMBV-UHFFFAOYSA-M |
CanonicalSyTyLFy : f210dd44a902b39a |
TotalMolweight : 602.554 |
Molweight : 475.654 |
MonoisotopicMass : 475.274938 |
CLogP : 3.4194 |
CLogS : -6.681 |
H Acceptors : 3 |
TotalSurfaceArea : 389.14 |
Relative PSA : 0.041913 |
PolarSurfaceArea : 16.35 |
Druglikeness : -0.85051 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52778 |
Molecula Flexibility : 0.21027 |
Molecular Complexity : 0.89313 |
Fragments : 2 |
Non HAtoms : 36 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 10 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
2 Click to Load Molecule - 1-Ethyl-2-(2-{3-[2-(1-ethylquinolin-2(1H)-ylidene)ethylidene]-2-methoxycyclohex-1-en-1-yl}ethenyl)quinolin-1-ium iodide
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