C205H187N34O11+ — CID 160666071
N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-phenyl-3-(2-phenylethynyl)benzamide;4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-(3-imidazol-1-ylpropyl)-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide;N-(3-imidazol-1-ylpropyl)-3-(2-phenylethynyl)-4-piperidin-1-ylbenzamide;3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-3-ylbenzamide;4-phenyl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 160666071) has the molecular formula C205H187N34O11+ and a molecular weight of 3302.98 g/mol. Its IUPAC name is N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-phenyl-3-(2-phenylethynyl)benzamide;4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-(3-imidazol-1-ylpropyl)-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide;N-(3-imidazol-1-ylpropyl)-3-(2-phenylethynyl)-4-piperidin-1-ylbenzamide;3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-3-ylbenzamide;4-phenyl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
| Compound Name | N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-phenyl-3-(2-phenylethynyl)benzamide;4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-(3-imidazol-1-ylpropyl)-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide;N-(3-imidazol-1-ylpropyl)-3-(2-phenylethynyl)-4-piperidin-1-ylbenzamide;3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-3-ylbenzamide;4-phenyl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide |
|---|---|
| PubChem CID | 160666071 |
| Molecular Formula | C205H187N34O11+ |
| Molecular Weight | 3302.98 g/mol |
| Exact Mass | 3300.51 |
| IUPAC Name | N-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-phenyl-3-(2-phenylethynyl)benzamide;4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;N-(3-imidazol-1-ylpropyl)-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide;N-(3-imidazol-1-ylpropyl)-3-(2-phenylethynyl)-4-piperidin-1-ylbenzamide;3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-3-ylbenzamide;4-phenyl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide |
| SMILES | COc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1.COc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)c1.COc1cccc(C#Cc2cc(C(=O)NCCCn3ccnc3)ccc2-n2cccn2)c1.O=C(NCCC[n+]1cc[nH]c1)c1ccc(-c2ccccc2)c(C#Cc2ccccc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccccc2)c(C#Cc2ccccc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(-c2cccnc2)c(C#Cc2ccccc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(-n2ccnc2)c(C#Cc2ccccc2)c1.O=C(NCCCn1ccnc1)c1ccc(N2CCCCC2)c(C#Cc2ccccc2)c1 |
| InChI | InChI=1S/2C27H23N3O.C26H28N4O.C26H22N4O.3C25H23N5O2.C24H21N5O/c31-27(28-17-7-10-22-19-29-30-20-22)25-15-16-26(23-11-5-2-6-12-23)24(18-25)14-13-21-8-3-1-4-9-21;31-27(29-16-7-18-30-19-17-28-21-30)25-14-15-26(23-10-5-2-6-11-23)24(20-25)13-12-22-8-3-1-4-9-22;31-26(28-14-7-16-29-19-15-27-21-29)24-12-13-25(30-17-5-2-6-18-30)23(20-24)11-10-22-8-3-1-4-9-22;31-26(28-15-4-8-21-17-29-30-18-21)23-12-13-25(24-9-5-14-27-19-24)22(16-23)11-10-20-6-2-1-3-7-20;1-32-23-7-2-5-19(15-23)8-9-21-16-22(10-11-24(21)30-14-4-13-29-30)25(31)26-12-3-6-20-17-27-28-18-20;1-32-23-6-2-5-20(17-23)7-8-21-18-22(9-10-24(21)30-15-4-12-28-30)25(31)27-11-3-14-29-16-13-26-19-29;1-32-23-10-6-19(7-11-23)5-8-21-16-22(9-12-24(21)30-15-3-14-29-30)25(31)26-13-2-4-20-17-27-28-18-20;30-24(26-12-4-7-20-16-27-28-17-20)22-10-11-23(29-14-13-25-18-29)21(15-22)9-8-19-5-2-1-3-6-19/h1-6,8-9,11-12,15-16,18-20H,7,10,17H2,(H,28,31)(H,29,30);1-6,8-11,14-15,17,19-21H,7,16,18H2,(H,29,31);1,3-4,8-9,12-13,15,19-21H,2,5-7,14,16-18H2,(H,28,31);1-3,5-7,9,12-14,16-19H,4,8,15H2,(H,28,31)(H,29,30);2,4-5,7,10-11,13-18H,3,6,12H2,1H3,(H,26,31)(H,27,28);2,4-6,9-10,12-13,15-19H,3,11,14H2,1H3,(H,27,31);3,6-7,9-12,14-18H,2,4,13H2,1H3,(H,26,31)(H,27,28);1-3,5-6,10-11,13-18H,4,7,12H2,(H,26,30)(H,27,28)/p+1 |
| InChIKey | LTEGPXMYNMHBRP-UHFFFAOYSA-O |
| XLogP | 30.74 |
| TPSA | 546.61 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 250 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3302.98 |
| LogP ≤ 5 | 30.74 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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