About [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
[bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (PubChem CID 57044983) has the molecular formula C33H41N2O4S2+
and a molecular weight of 593.84 g/mol. Its IUPAC name is [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.
Molecular Properties
| Compound Name | [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium |
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| PubChem CID | 57044983 |
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| Molecular Formula | C33H41N2O4S2+ |
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| Molecular Weight | 593.84 g/mol |
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| Exact Mass | 593.25 |
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| IUPAC Name | [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium |
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| SMILES | Cc1ccc(S(=O)(=O)[OH+]S(c2ccc(OC(C)(C)C)cc2)(c2cccc(N(C)C)c2)c2cccc(N(C)C)c2)cc1 |
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| InChI | InChI=1S/C33H40N2O4S2/c1-25-15-19-30(20-16-25)41(36,37)39-40(31-13-9-11-26(23-31)34(5)6,32-14-10-12-27(24-32)35(7)8)29-21-17-28(18-22-29)38-33(2,3)4/h9-24H,1-8H3/p+1 |
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| InChIKey | IRBQDCRVVQNSMS-UHFFFAOYSA-O |
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| XLogP | 7.98 |
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| TPSA | 62.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 593.84 |
| LogP ≤ 5 | 7.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The IUPAC name of [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (CID 57044983) is [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.
What is the SMILES notation for [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The canonical SMILES for [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is Cc1ccc(S(=O)(=O)[OH+]S(c2ccc(OC(C)(C)C)cc2)(c2cccc(N(C)C)c2)c2cccc(N(C)C)c2)cc1.
What is the InChIKey of [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The InChIKey is IRBQDCRVVQNSMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H40N2O4S2/c1-25-15-19-30(20-16-25)41(36,37)39-40(31-13-9-11-26(23-31)34(5)6,32-14-10-12-27(24-32)35(7)8)29-21-17-28(18-22-29)38-33(2,3)4/h9-24H,1-8H3/p+1.
What are the key properties of [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
[bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium has a molecular weight of 593.84 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is sourced from PubChem (CID 57044983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).