Chemical : 3-Methoxy-N~1~,N~1~,N~1~,N~6~,N~6~,N~6~-hexamethylhexane-1,6-bis(aminium) diiodide
Casrn : 101710-59-2 |
MolName : 3-Methoxy-N~1~,N~1~,N~1~,N~6~,N~6~,N~6~-hexamethylhexane-1,6-bis(aminium) diiodide |
MolecularFormula : I.I.C13H32N2O |
Smiles : C[N+](C)(C)CCCC(CC[N+](C)(C)C)OC.[I-].[I-] |
InChI : InChI=1S/C13H32N2O.2HI/c1-14(2,3)11-8-9-13(16-7)10-12-15(4,5)6;;/h13H,8-12H2,1-7H3;2*1H/q+2;;/p-2/t13-;;/m0../s1 |
InChIK : DOSURQRMWXCJHY-GXKRWWSZSA-L |
CanonicalSyTyLFy : c898a10f8ce3bd99 |
TotalMolweight : 486.21 |
Molweight : 232.41 |
MonoisotopicMass : 232.251463 |
CLogP : -5.0877 |
CLogS : 0.491 |
H Acceptors : 3 |
TotalSurfaceArea : 202.38 |
Relative PSA : -0.025892 |
PolarSurfaceArea : 9.23 |
Druglikeness : -1.9541 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.625 |
Molecula Flexibility : 0.64202 |
Molecular Complexity : 0.42796 |
Fragments : 3 |
Non HAtoms : 16 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Sp3Atoms : 16 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
2 Click to Load Molecule - 3-Methoxy-N~1~,N~1~,N~1~,N~6~,N~6~,N~6~-hexamethylhexane-1,6-bis(aminium) diiodide
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