C122H199N11O24S — CID 157224647
1-O-[2-[4-(2,2-dicyano-1-isocyanoethenyl)-N-ethylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[2-[N-ethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;1-O-methyl 5-O-[2-[4-[(4-methylsulfonylphenyl)diazenyl]phenoxy]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-methyl 5-O-[2-[4-[(4-nitrophenyl)diazenyl]phenoxy]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 157224647) has the molecular formula C122H199N11O24S and a molecular weight of 2236.05 g/mol. Its IUPAC name is 1-O-[2-[4-(2,2-dicyano-1-isocyanoethenyl)-N-ethylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[2-[N-ethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;1-O-methyl 5-O-[2-[4-[(4-methylsulfonylphenyl)diazenyl]phenoxy]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-methyl 5-O-[2-[4-[(4-nitrophenyl)diazenyl]phenoxy]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate.
| Compound Name | 1-O-[2-[4-(2,2-dicyano-1-isocyanoethenyl)-N-ethylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[2-[N-ethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;1-O-methyl 5-O-[2-[4-[(4-methylsulfonylphenyl)diazenyl]phenoxy]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-methyl 5-O-[2-[4-[(4-nitrophenyl)diazenyl]phenoxy]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate |
|---|---|
| PubChem CID | 157224647 |
| Molecular Formula | C122H199N11O24S |
| Molecular Weight | 2236.05 g/mol |
| Exact Mass | 2234.44 |
| IUPAC Name | 1-O-[2-[4-(2,2-dicyano-1-isocyanoethenyl)-N-ethylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[2-[N-ethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;1-O-methyl 5-O-[2-[4-[(4-methylsulfonylphenyl)diazenyl]phenoxy]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-methyl 5-O-[2-[4-[(4-nitrophenyl)diazenyl]phenoxy]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate |
| SMILES | C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(CC(C)(C)C(=O)OCCOc1ccc(/N=N/c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)OC.CCC(C)(CC(C)(C)C(=O)OCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(=O)OC.CCN(CCOC(=O)C(C)(C)CC(C)(CC)C(=O)OC)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1.[C-]#[N+]C(=C(C#N)C#N)c1ccc(N(CC)CCOC(=O)C(C)(C)CC(C)(CC)C(=O)OC)cc1 |
| InChI | InChI=1S/C29H38N2O6.C26H32N4O4.C26H34N2O7S.C25H31N3O7.16CH4/c1-7-29(5,27(33)36-6)21-28(3,4)26(32)37-20-19-30(8-2)24-15-11-22(12-16-24)9-10-23-13-17-25(18-14-23)31(34)35;1-8-26(5,24(32)33-7)18-25(3,4)23(31)34-15-14-30(9-2)21-12-10-19(11-13-21)22(29-6)20(16-27)17-28;1-7-26(4,24(30)33-5)18-25(2,3)23(29)35-17-16-34-21-12-8-19(9-13-21)27-28-20-10-14-22(15-11-20)36(6,31)32;1-6-25(4,23(30)33-5)17-24(2,3)22(29)35-16-15-34-21-13-9-19(10-14-21)27-26-18-7-11-20(12-8-18)28(31)32;;;;;;;;;;;;;;;;/h9-18H,7-8,19-21H2,1-6H3;10-13H,8-9,14-15,18H2,1-5,7H3;8-15H,7,16-18H2,1-6H3;7-14H,6,15-17H2,1-5H3;16*1H4/b10-9+;;28-27+;27-26+;;;;;;;;;;;;;;;; |
| InChIKey | ATKBNHWCVZZTTF-OQGRQYPISA-N |
| XLogP | 32.43 |
| TPSA | 457.14 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 158 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2236.05 |
| LogP ≤ 5 | 32.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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