Chemical : 1-Methylcyclohepta[d]imidazol-1-ium iodide
Casrn : 133070-25-4 |
MolName : 1-Methylcyclohepta[d]imidazol-1-ium iodide |
MolecularFormula : I.C9H9N2 |
Smiles : C[N+](C=N1)=C2C1=CC=CC=C2.[I-] |
InChI : InChI=1S/C9H9N2.HI/c1-11-7-10-8-5-3-2-4-6-9(8)11;/h2-7H,1H3;1H/q+1;/p-1 |
InChIK : ADJFTFAXTCLTDB-UHFFFAOYSA-M |
CanonicalSyTyLFy : ce753e20b9e952c7 |
TotalMolweight : 272.084 |
Molweight : 145.184 |
MonoisotopicMass : 145.076573 |
CLogP : 0.0025 |
CLogS : -1.635 |
H Acceptors : 2 |
TotalSurfaceArea : 114.24 |
Relative PSA : 0.055235 |
PolarSurfaceArea : 15.37 |
Druglikeness : 0.69718 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.54545 |
Molecula Flexibility : 0.11416 |
Molecular Complexity : 0.69573 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |