About [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
[4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate (PubChem CID 22290350) has the molecular formula C41H40N2O7S2
and a molecular weight of 736.91 g/mol. Its IUPAC name is [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate |
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| PubChem CID | 22290350 |
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| Molecular Formula | C41H40N2O7S2 |
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| Molecular Weight | 736.91 g/mol |
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| Exact Mass | 736.23 |
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| IUPAC Name | [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate |
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| SMILES | CCOC(C)Oc1ccc([S+](c2cccc(OCc3ccncc3)c2)c2cccc(OCc3ccncc3)c2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1 |
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| InChI | InChI=1S/C34H33N2O4S.C7H8O3S/c1-3-37-26(2)40-29-10-12-32(13-11-29)41(33-8-4-6-30(22-33)38-24-27-14-18-35-19-15-27)34-9-5-7-31(23-34)39-25-28-16-20-36-21-17-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-23,26H,3,24-25H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1 |
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| InChIKey | VOWKSRGLEVNRPJ-UHFFFAOYSA-M |
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| XLogP | 8.39 |
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| TPSA | 119.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 736.91 |
| LogP ≤ 5 | 8.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate?
The IUPAC name of [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate (CID 22290350) is [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate is CCOC(C)Oc1ccc([S+](c2cccc(OCc3ccncc3)c2)c2cccc(OCc3ccncc3)c2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate?
The InChIKey is VOWKSRGLEVNRPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33N2O4S.C7H8O3S/c1-3-37-26(2)40-29-10-12-32(13-11-29)41(33-8-4-6-30(22-33)38-24-27-14-18-35-19-15-27)34-9-5-7-31(23-34)39-25-28-16-20-36-21-17-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-23,26H,3,24-25H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate?
[4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate has a molecular weight of 736.91 g/mol, XLogP of 8.39, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 22290350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).