Chemical : Potassium 1-(5-carboxypentyl)-2-{(1E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
Casrn : 762260-71-9 |
MolName : Potassium 1-(5-carboxypentyl)-2-{(1E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-3,3-dimethyl-3H-indol-1-ium-5-sulfonate |
MolecularFormula : K.C35H43N2O10S2 |
Smiles : CC1(C)c(cc(cc2)S([O-])(=O)=O)c2[N+](CCCCCC(O)=O)=C1/C=C/C=C(\C1(C)C)/N(CCCCCC(O)=O)c(cc2)c1cc2S([O-])(=O)=O.[K+] |
InChI : InChI=1S/C35H44N2O10S2.K/c1-34(2)26-22-24(48(42,43)44)16-18-28(26)36(20-9-5-7-14-32(38)39)30(34)12-11-13-31-35(3,4)27-23-25(49(45,46)47)17-19-29(27)37(31)21-10-6-8-15-33(40)41;/h11-13,16-19,22-23H,5-10,14-15,20-21H2,1-4H3,(H3-,38,39,40,41,42,43,44,45,46,4 |
InChIK : OSKVZICMPOKGMR-UHFFFAOYSA-M |
CanonicalSyTyLFy : cc75b66c61bac2c3 |
TotalMolweight : 754.96 |
Molweight : 715.862 |
MonoisotopicMass : 715.235913 |
CLogP : -0.2371 |
CLogS : -4.727 |
H Acceptors : 12 |
H Donors : 2 |
TotalSurfaceArea : 508.42 |
Relative PSA : 0.26818 |
PolarSurfaceArea : 212.01 |
Druglikeness : -16.193 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.42857 |
Molecula Flexibility : 0.38475 |
Molecular Complexity : 0.98009 |
Fragments : 2 |
Non HAtoms : 49 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
Rotatable Bond : 16 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 22 |
Symmetricatoms : 4 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
2 Click to Load Molecule - Potassium 1-(5-carboxypentyl)-2-{(1E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
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