About [5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid
[5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid (PubChem CID 58030734) has the molecular formula C22H33N2O6S2+
and a molecular weight of 485.65 g/mol. Its IUPAC name is [5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid.
Molecular Properties
| Compound Name | [5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid |
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| PubChem CID | 58030734 |
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| Molecular Formula | C22H33N2O6S2+ |
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| Molecular Weight | 485.65 g/mol |
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| Exact Mass | 485.18 |
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| IUPAC Name | [5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid |
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| SMILES | COS(=O)(=O)CN1CCC/C1=C\C=C1/CCCC(/C=C/C2=[N+](CS(=O)(=O)O)CCC2)=C1C |
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| InChI | InChI=1S/C22H32N2O6S2/c1-18-19(10-12-21-8-4-14-23(21)16-31(25,26)27)6-3-7-20(18)11-13-22-9-5-15-24(22)17-32(28,29)30-2/h10-13H,3-9,14-17H2,1-2H3/p+1 |
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| InChIKey | HRLMITAXFWTRNP-UHFFFAOYSA-O |
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| XLogP | 2.98 |
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| TPSA | 103.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 485.65 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid?
The IUPAC name of [5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid (CID 58030734) is [5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid.
What is the SMILES notation for [5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid?
The canonical SMILES for [5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid is COS(=O)(=O)CN1CCC/C1=C\C=C1/CCCC(/C=C/C2=[N+](CS(=O)(=O)O)CCC2)=C1C.
What is the InChIKey of [5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid?
The InChIKey is HRLMITAXFWTRNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32N2O6S2/c1-18-19(10-12-21-8-4-14-23(21)16-31(25,26)27)6-3-7-20(18)11-13-22-9-5-15-24(22)17-32(28,29)30-2/h10-13H,3-9,14-17H2,1-2H3/p+1.
What are the key properties of [5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid?
[5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid has a molecular weight of 485.65 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-[(3E)-3-[(2E)-2-[1-(methoxysulfonylmethyl)pyrrolidin-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]methanesulfonic acid is sourced from PubChem (CID 58030734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).