Chemical : Benzoic acid, 2-[[2,4-bis(dimethylamino)phenyl][4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)-, potassium salt (1:1)
Casrn : 70624-19-0 |
MolName : Benzoic acid, 2-[[2,4-bis(dimethylamino)phenyl][4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)-, potassium salt (1:1) |
MolecularFormula : K.C28H35N4O2 |
Smiles : CN(C)c1ccc(C(c(ccc(N(C)C)c2)c2C([O-])=O)c(ccc(N(C)C)c2)c2N(C)C)cc1.[K+] |
InChI : InChI=1S/C28H36N4O2.K/c1-29(2)20-11-9-19(10-12-20)27(23-15-13-21(30(3)4)17-25(23)28(33)34)24-16-14-22(31(5)6)18-26(24)32(7)8;/h9-18,27H,1-8H3,(H,33,34);/q;+1/p-1/t27-;/m0./s1 |
InChIK : RWAOGBNXGMXTHE-YCBFMBTMSA-M |
CanonicalSyTyLFy : 1a1a0024caed302d |
TotalMolweight : 498.71 |
Molweight : 459.612 |
MonoisotopicMass : 459.276001 |
CLogP : 1.3516 |
CLogS : -4.017 |
H Acceptors : 6 |
TotalSurfaceArea : 369.84 |
Relative PSA : 0.11226 |
PolarSurfaceArea : 53.09 |
Druglikeness : 0.73805 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.38235 |
Molecula Flexibility : 0.4613 |
Molecular Complexity : 0.85734 |
Fragments : 2 |
Non HAtoms : 34 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 11 |
Symmetricatoms : 6 |
Amines : 4 |
Aromatic Amines : 4 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
2 Click to Load Molecule - Benzoic acid, 2-[[2,4-bis(dimethylamino)phenyl][4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)-, potassium salt (1:1)
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|