C179H243N19O15+4 — CID 159030583
9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;2-(5-methoxy-1H-indol-3-yl)ethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium;[1-[9-[methyl(2-pyridin-2-ylethyl)amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trimethyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]azanium (PubChem CID 159030583) has the molecular formula C179H243N19O15+4 and a molecular weight of 2901.03 g/mol. Its IUPAC name is 9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;2-(5-methoxy-1H-indol-3-yl)ethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium;[1-[9-[methyl(2-pyridin-2-ylethyl)amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trimethyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]azanium.
| Compound Name | 9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;2-(5-methoxy-1H-indol-3-yl)ethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium;[1-[9-[methyl(2-pyridin-2-ylethyl)amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trimethyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]azanium |
|---|---|
| PubChem CID | 159030583 |
| Molecular Formula | C179H243N19O15+4 |
| Molecular Weight | 2901.03 g/mol |
| Exact Mass | 2898.88 |
| IUPAC Name | 9-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]nonyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;2-(5-methoxy-1H-indol-3-yl)ethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium;[1-[9-[methyl(2-pyridin-2-ylethyl)amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;trimethyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]azanium |
| SMILES | CN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCc1ccccn1.COc1ccc2[nH]cc(CC[N+](C)(C)CCCCCCCCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c2c1.C[N+](C)(C)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.C[N+](C)(CCCCCCCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCCCCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCN1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C42H56N4O4.C40H54N4O3.C39H50N4O4.C35H48N4O2.C23H31N3O2/c1-46(2,33-19-17-29-45-40(47)37-24-14-15-25-38(37)41(45)48)32-18-7-5-3-4-6-16-28-44-30-26-36(27-31-44)50-42(49)43-39(34-20-10-8-11-21-34)35-22-12-9-13-23-35;1-44(2,29-24-33-31-41-38-21-20-35(46-3)30-37(33)38)28-15-8-6-4-5-7-14-25-43-26-22-34(23-27-43)47-40(45)42-39-19-13-12-18-36(39)32-16-10-9-11-17-32;1-43(2,30-28-42-37(44)34-21-13-14-22-35(34)38(42)45)29-16-6-4-3-5-15-25-41-26-23-33(24-27-41)47-39(46)40-36(31-17-9-7-10-18-31)32-19-11-8-12-20-32;1-38(27-21-31-18-12-13-24-36-31)25-14-5-3-2-4-6-15-26-39-28-22-32(23-29-39)41-35(40)37-34-20-11-10-19-33(34)30-16-8-7-9-17-30;1-26(2,3)18-17-25-15-13-20(14-16-25)28-23(27)24-22-12-8-7-11-21(22)19-9-5-4-6-10-19/h8-15,20-25,36,39H,3-7,16-19,26-33H2,1-2H3;9-13,16-21,30-31,34,41H,4-8,14-15,22-29H2,1-3H3;7-14,17-22,33,36H,3-6,15-16,23-30H2,1-2H3;7-13,16-20,24,32H,2-6,14-15,21-23,25-29H2,1H3,(H,37,40);4-12,20H,13-18H2,1-3H3/p+4 |
| InChIKey | JUVJBRDKYUBSHU-UHFFFAOYSA-R |
| XLogP | 35.18 |
| TPSA | 323.76 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 74 |
| Heavy Atoms | 213 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2901.03 |
| LogP ≤ 5 | 35.18 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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