About [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
[bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (PubChem CID 57143725) has the molecular formula C33H41N2O5S2+
and a molecular weight of 609.83 g/mol. Its IUPAC name is [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.
Molecular Properties
| Compound Name | [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium |
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| PubChem CID | 57143725 |
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| Molecular Formula | C33H41N2O5S2+ |
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| Molecular Weight | 609.83 g/mol |
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| Exact Mass | 609.25 |
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| IUPAC Name | [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium |
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| SMILES | CCOC(C)Oc1ccc(S([OH+]S(=O)(=O)c2ccc(C)cc2)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 |
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| InChI | InChI=1S/C33H40N2O5S2/c1-8-38-26(3)39-29-15-23-32(24-16-29)41(30-19-11-27(12-20-30)34(4)5,31-21-13-28(14-22-31)35(6)7)40-42(36,37)33-17-9-25(2)10-18-33/h9-24,26H,8H2,1-7H3/p+1 |
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| InChIKey | VNERIHKVGFRIOW-UHFFFAOYSA-O |
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| XLogP | 7.57 |
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| TPSA | 71.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 609.83 |
| LogP ≤ 5 | 7.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The IUPAC name of [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (CID 57143725) is [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.
What is the SMILES notation for [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The canonical SMILES for [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is CCOC(C)Oc1ccc(S([OH+]S(=O)(=O)c2ccc(C)cc2)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The InChIKey is VNERIHKVGFRIOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H40N2O5S2/c1-8-38-26(3)39-29-15-23-32(24-16-29)41(30-19-11-27(12-20-30)34(4)5,31-21-13-28(14-22-31)35(6)7)40-42(36,37)33-17-9-25(2)10-18-33/h9-24,26H,8H2,1-7H3/p+1.
What are the key properties of [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
[bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium has a molecular weight of 609.83 g/mol, XLogP of 7.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is sourced from PubChem (CID 57143725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).