About (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide
(E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide (PubChem CID 118714933) has the molecular formula C41H52Br2N2O5
and a molecular weight of 812.68 g/mol. Its IUPAC name is (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide.
Molecular Properties
| Compound Name | (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide |
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| PubChem CID | 118714933 |
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| Molecular Formula | C41H52Br2N2O5 |
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| Molecular Weight | 812.68 g/mol |
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| Exact Mass | 810.22 |
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| IUPAC Name | (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide |
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| SMILES | COc1cc(CC/C=C/C(=O)CCc2ccc(OCCCCC[n+]3ccccc3)c(OC)c2)ccc1OCCCCC[n+]1ccccc1.[Br-].[Br-] |
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| InChI | InChI=1S/C41H52N2O5.2BrH/c1-45-40-33-35(20-23-38(40)47-31-15-5-13-29-42-25-9-3-10-26-42)17-7-8-18-37(44)22-19-36-21-24-39(41(34-36)46-2)48-32-16-6-14-30-43-27-11-4-12-28-43;;/h3-4,8-12,18,20-21,23-28,33-34H,5-7,13-17,19,22,29-32H2,1-2H3;2*1H/q+2;;/p-2/b18-8+;; |
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| InChIKey | XFXYLQNOLJOQOQ-YAOYWCTKSA-L |
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| XLogP | 1.48 |
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| TPSA | 61.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 812.68 |
| LogP ≤ 5 | 1.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide?
The IUPAC name of (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide (CID 118714933) is (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide.
What is the SMILES notation for (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide?
The canonical SMILES for (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide is COc1cc(CC/C=C/C(=O)CCc2ccc(OCCCCC[n+]3ccccc3)c(OC)c2)ccc1OCCCCC[n+]1ccccc1.[Br-].[Br-].
What is the InChIKey of (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide?
The InChIKey is XFXYLQNOLJOQOQ-YAOYWCTKSA-L. The full InChI is InChI=1S/C41H52N2O5.2BrH/c1-45-40-33-35(20-23-38(40)47-31-15-5-13-29-42-25-9-3-10-26-42)17-7-8-18-37(44)22-19-36-21-24-39(41(34-36)46-2)48-32-16-6-14-30-43-27-11-4-12-28-43;;/h3-4,8-12,18,20-21,23-28,33-34H,5-7,13-17,19,22,29-32H2,1-2H3;2*1H/q+2;;/p-2/b18-8+;;.
What are the key properties of (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide?
(E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide has a molecular weight of 812.68 g/mol, XLogP of 1.48, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide is sourced from PubChem (CID 118714933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).