Chemical : 2-{[4-Chloro-6-{[2-(triethylazaniumyl)ethyl]imino}-5,6-dihydro-1,3,5-triazin-2(1H)-ylidene]amino}-N,N,N-triethylethan-1-aminium diiodide
Casrn : 63979-34-0 |
MolName : 2-{[4-Chloro-6-{[2-(triethylazaniumyl)ethyl]imino}-5,6-dihydro-1,3,5-triazin-2(1H)-ylidene]amino}-N,N,N-triethylethan-1-aminium diiodide |
MolecularFormula : I.I.C19H40N7Cl |
Smiles : CC[N+](CC)(CC)CC/N=C(/N1)\NC(Cl)=N/C1=N/CC[N+](CC)(CC)CC.[I-].[I-] |
InChI : InChI=1S/C19H40ClN7.2HI/c1-7-26(8-2,9-3)15-13-21-18-23-17(20)24-19(25-18)22-14-16-27(10-4,11-5)12-6;;/h7-16H2,1-6H3,(H2,21,22,23,24,25);2*1H/q+2;;/p-2 |
InChIK : UVSAFUWNKNTPOZ-UHFFFAOYSA-L |
CanonicalSyTyLFy : c5845deb80f2715e |
TotalMolweight : 655.829 |
Molweight : 402.029 |
MonoisotopicMass : 401.30337 |
CLogP : -3.952 |
CLogS : -2.852 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 330.17 |
Relative PSA : 0.12784 |
PolarSurfaceArea : 61.14 |
Druglikeness : -5.6993 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-halogenide type; quart. amm |
Shape Index : 0.55556 |
Molecula Flexibility : 0.61833 |
Molecular Complexity : 0.67407 |
Fragments : 3 |
Non HAtoms : 27 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 12 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 18 |
Symmetricatoms : 8 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
2 Click to Load Molecule - 2-{[4-Chloro-6-{[2-(triethylazaniumyl)ethyl]imino}-5,6-dihydro-1,3,5-triazin-2(1H)-ylidene]amino}-N,N,N-triethylethan-1-aminium diiodide
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