Chemical : N,N,N-Trimethylprop-2-yn-1-aminium iodide
Casrn : 7383-74-6 |
MolName : N,N,N-Trimethylprop-2-yn-1-aminium iodide |
MolecularFormula : I.C6H12N |
Smiles : C[N+](C)(C)CC#C.[I-] |
InChI : InChI=1S/C6H12N.HI/c1-5-6-7(2,3)4;/h1H,6H2,2-4H3;1H/q+1;/p-1 |
InChIK : KPGPKKKFCILTDT-UHFFFAOYSA-M |
CanonicalSyTyLFy : 959e9b9e176a2995 |
TotalMolweight : 225.068 |
Molweight : 98.1683 |
MonoisotopicMass : 98.096974 |
CLogP : -3.0462 |
CLogS : -0.166 |
H Acceptors : 1 |
TotalSurfaceArea : 93.73 |
Relative PSA : -0.081297 |
Druglikeness : -2.4727 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.71429 |
Molecula Flexibility : 0.62009 |
Molecular Complexity : 0.4621 |
Fragments : 2 |
Non HAtoms : 7 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 1 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |