C105H222N12O27 — CID 159810754
carbanide;4-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylmorpholin-4-ium-2-one;4-(2-hydroxy-3-propan-2-yloxypropyl)morpholin-4-ium-2-one;4-(2-hydroxy-3-propan-2-yloxypropyl)-4-propylmorpholin-4-ium-2-one;4-methyl-4-[2-(propan-2-ylamino)ethyl]morpholin-4-ium-2-one;4-methyl-4-(2-propan-2-yloxyethyl)morpholin-4-ium-2-one;4-[2-(propan-2-ylamino)ethyl]morpholin-4-ium-2-one;4-[2-(propan-2-ylamino)ethyl]-4-propylmorpholin-4-ium-2-one;4-(2-propan-2-yloxyethyl)morpholin-4-ium-2-one;4-(2-propan-2-yloxyethyl)-4-propylmorpholin-4-ium-2-one (PubChem CID 159810754) has the molecular formula C105H222N12O27 and a molecular weight of 2084.99 g/mol. Its IUPAC name is carbanide;4-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylmorpholin-4-ium-2-one;4-(2-hydroxy-3-propan-2-yloxypropyl)morpholin-4-ium-2-one;4-(2-hydroxy-3-propan-2-yloxypropyl)-4-propylmorpholin-4-ium-2-one;4-methyl-4-[2-(propan-2-ylamino)ethyl]morpholin-4-ium-2-one;4-methyl-4-(2-propan-2-yloxyethyl)morpholin-4-ium-2-one;4-[2-(propan-2-ylamino)ethyl]morpholin-4-ium-2-one;4-[2-(propan-2-ylamino)ethyl]-4-propylmorpholin-4-ium-2-one;4-(2-propan-2-yloxyethyl)morpholin-4-ium-2-one;4-(2-propan-2-yloxyethyl)-4-propylmorpholin-4-ium-2-one.
| Compound Name | carbanide;4-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylmorpholin-4-ium-2-one;4-(2-hydroxy-3-propan-2-yloxypropyl)morpholin-4-ium-2-one;4-(2-hydroxy-3-propan-2-yloxypropyl)-4-propylmorpholin-4-ium-2-one;4-methyl-4-[2-(propan-2-ylamino)ethyl]morpholin-4-ium-2-one;4-methyl-4-(2-propan-2-yloxyethyl)morpholin-4-ium-2-one;4-[2-(propan-2-ylamino)ethyl]morpholin-4-ium-2-one;4-[2-(propan-2-ylamino)ethyl]-4-propylmorpholin-4-ium-2-one;4-(2-propan-2-yloxyethyl)morpholin-4-ium-2-one;4-(2-propan-2-yloxyethyl)-4-propylmorpholin-4-ium-2-one |
|---|---|
| PubChem CID | 159810754 |
| Molecular Formula | C105H222N12O27 |
| Molecular Weight | 2084.99 g/mol |
| Exact Mass | 2083.64 |
| IUPAC Name | carbanide;4-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylmorpholin-4-ium-2-one;4-(2-hydroxy-3-propan-2-yloxypropyl)morpholin-4-ium-2-one;4-(2-hydroxy-3-propan-2-yloxypropyl)-4-propylmorpholin-4-ium-2-one;4-methyl-4-[2-(propan-2-ylamino)ethyl]morpholin-4-ium-2-one;4-methyl-4-(2-propan-2-yloxyethyl)morpholin-4-ium-2-one;4-[2-(propan-2-ylamino)ethyl]morpholin-4-ium-2-one;4-[2-(propan-2-ylamino)ethyl]-4-propylmorpholin-4-ium-2-one;4-(2-propan-2-yloxyethyl)morpholin-4-ium-2-one;4-(2-propan-2-yloxyethyl)-4-propylmorpholin-4-ium-2-one |
| SMILES | CC(C)NCC[N+]1(C)CCOC(=O)C1.CC(C)NCC[NH+]1CCOC(=O)C1.CC(C)OCC(O)C[N+]1(C)CCOC(=O)C1.CC(C)OCC(O)C[NH+]1CCOC(=O)C1.CC(C)OCC[N+]1(C)CCOC(=O)C1.CC(C)OCC[NH+]1CCOC(=O)C1.CCC[N+]1(CC(O)COC(C)C)CCOC(=O)C1.CCC[N+]1(CCNC(C)C)CCOC(=O)C1.CCC[N+]1(CCOC(C)C)CCOC(=O)C1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-] |
| InChI | InChI=1S/C13H26NO4.C12H25N2O2.C12H24NO3.C11H22NO4.C10H21N2O2.C10H19NO4.C10H20NO3.C9H18N2O2.C9H17NO3.9CH3/c1-4-5-14(6-7-17-13(16)9-14)8-12(15)10-18-11(2)3;1-4-6-14(7-5-13-11(2)3)8-9-16-12(15)10-14;1-4-5-13(6-8-15-11(2)3)7-9-16-12(14)10-13;1-9(2)16-8-10(13)6-12(3)4-5-15-11(14)7-12;1-9(2)11-4-5-12(3)6-7-14-10(13)8-12;1-8(2)15-7-9(12)5-11-3-4-14-10(13)6-11;1-9(2)13-6-4-11(3)5-7-14-10(12)8-11;1-8(2)10-3-4-11-5-6-13-9(12)7-11;1-8(2)12-5-3-10-4-6-13-9(11)7-10;;;;;;;;;/h11-12,15H,4-10H2,1-3H3;11,13H,4-10H2,1-3H3;11H,4-10H2,1-3H3;9-10,13H,4-8H2,1-3H3;9,11H,4-8H2,1-3H3;8-9,12H,3-7H2,1-2H3;9H,4-8H2,1-3H3;8,10H,3-7H2,1-2H3;8H,3-7H2,1-2H3;9*1H3/q5*+1;;+1;;;9*-1/p+3 |
| InChIKey | NKZKIKFZEQFXJF-UHFFFAOYSA-Q |
| XLogP | 2.24 |
| TPSA | 402.18 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 144 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2084.99 |
| LogP ≤ 5 | 2.24 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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