C138H173N9O52S4 — CID 159085867
2-(2-aminoethoxy)ethanamine;3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate;methanol;(4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-dihydroxyacridine-9-carboxylate;2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;oxane-2,6-dione;oxathiolane 2,2-dioxide (PubChem CID 159085867) has the molecular formula C138H173N9O52S4 and a molecular weight of 2918.18 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethanamine;3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate;methanol;(4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-dihydroxyacridine-9-carboxylate;2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;oxane-2,6-dione;oxathiolane 2,2-dioxide.
| Compound Name | 2-(2-aminoethoxy)ethanamine;3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate;methanol;(4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-dihydroxyacridine-9-carboxylate;2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;oxane-2,6-dione;oxathiolane 2,2-dioxide |
|---|---|
| PubChem CID | 159085867 |
| Molecular Formula | C138H173N9O52S4 |
| Molecular Weight | 2918.18 g/mol |
| Exact Mass | 2916.01 |
| IUPAC Name | 2-(2-aminoethoxy)ethanamine;3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonate;methanol;(4-methoxycarbonyl-2,6-dimethylphenyl) 2,7-dihydroxyacridine-9-carboxylate;2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;oxane-2,6-dione;oxathiolane 2,2-dioxide |
| SMILES | CO.COC(=O)c1cc(C)c(OC(=O)c2c3cc(O)ccc3nc3ccc(O)cc23)c(C)c1.COCCOCCOS(=O)(=O)c1ccc(C)cc1.COCCOCCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)NCCOCCNC(=O)CCCC(=O)ON3C(=O)CCC3=O)cc1C)c1cc(OCCOCCOC)ccc1[n+]2CCCS(=O)(=O)[O-].COCCOCCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)ON3C(=O)CCC3=O)cc1C)c1cc(OCCOCCOC)ccc1[n+]2CCCS(=O)(=O)[O-].NCCOCCN.O=C1CCCC(=O)O1.O=S1(=O)CCCO1 |
| InChI | InChI=1S/C49H62N4O18S.C40H46N2O15S.C24H19NO6.C12H18O5S.C5H6O3.C4H12N2O.C3H6O3S.CH4O/c1-33-29-35(48(58)51-16-19-65-18-15-50-42(54)7-5-8-45(57)71-53-43(55)13-14-44(53)56)30-34(2)47(33)70-49(59)46-38-31-36(68-26-24-66-22-20-63-3)9-11-40(38)52(17-6-28-72(60,61)62)41-12-10-37(32-39(41)46)69-27-25-67-23-21-64-4;1-26-22-28(39(45)57-42-35(43)10-11-36(42)44)23-27(2)38(26)56-40(46)37-31-24-29(54-19-17-52-15-13-50-3)6-8-33(31)41(12-5-21-58(47,48)49)34-9-7-30(25-32(34)37)55-20-18-53-16-14-51-4;1-12-8-14(23(28)30-3)9-13(2)22(12)31-24(29)21-17-10-15(26)4-6-19(17)25-20-7-5-16(27)11-18(20)21;1-11-3-5-12(6-4-11)18(13,14)17-10-9-16-8-7-15-2;6-4-2-1-3-5(7)8-4;5-1-3-7-4-2-6;4-7(5)3-1-2-6-7;1-2/h9-12,29-32H,5-8,13-28H2,1-4H3,(H2-,50,51,54,58,60,61,62);6-9,22-25H,5,10-21H2,1-4H3;4-11,26-27H,1-3H3;3-6H,7-10H2,1-2H3;1-3H2;1-6H2;1-3H2;2H,1H3 |
| InChIKey | KBLBHZFMHPFUSI-UHFFFAOYSA-N |
| XLogP | 10.42 |
| TPSA | 816.33 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 55 |
| Rotatable Bonds | 69 |
| Heavy Atoms | 203 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2918.18 |
| LogP ≤ 5 | 10.42 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 55 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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