C126H203N9O47+2 — CID 140732556
N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide (PubChem CID 140732556) has the molecular formula C126H203N9O47+2 and a molecular weight of 2596.03 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide.
| Compound Name | N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide |
|---|---|
| PubChem CID | 140732556 |
| Molecular Formula | C126H203N9O47+2 |
| Molecular Weight | 2596.03 g/mol |
| Exact Mass | 2594.38 |
| IUPAC Name | N-[2-[2-[2-[2-[2-[2-[2-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(3-pyridin-1-ium-1-ylpropylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide |
| SMILES | COCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC[n+]2ccccc2)cc(C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCNC(=O)c2cccc(O)c2O)(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c2cccc(O)c2O)cc1OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC[n+]1ccccc1 |
| InChI | InChI=1S/C126H201N9O47/c1-149-44-45-154-54-55-159-64-65-164-72-73-167-78-79-170-82-85-173-88-91-176-94-97-179-100-103-182-120-113(180-101-98-177-95-92-174-89-86-171-83-80-168-76-74-165-70-66-160-60-56-155-50-46-150-40-22-115(139)127-30-14-38-134-34-4-2-5-35-134)104-106(105-114(120)181-102-99-178-96-93-175-90-87-172-84-81-169-77-75-166-71-67-161-61-57-156-51-47-151-41-23-116(140)128-31-15-39-135-36-6-3-7-37-135)121(144)132-32-42-152-48-52-157-58-62-162-68-69-163-63-59-158-53-49-153-43-33-133-125(148)126(24-11-27-129-122(145)107-16-8-19-110(136)117(107)141,25-12-28-130-123(146)108-17-9-20-111(137)118(108)142)26-13-29-131-124(147)109-18-10-21-112(138)119(109)143/h2-10,16-21,34-37,104-105H,11-15,22-33,38-103H2,1H3,(H11-2,127,128,129,130,131,132,133,136,137,138,139,140,141,142,143,144,145,146,147,148)/p+2 |
| InChIKey | MTWGFEHFRZQYMT-UHFFFAOYSA-P |
| XLogP | 4.43 |
| TPSA | 646.66 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 130 |
| Heavy Atoms | 182 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2596.03 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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