About 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium
2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium (PubChem CID 163394779) has the molecular formula C17H39N3O8S2+2
and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium.
Molecular Properties
| Compound Name | 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium |
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| PubChem CID | 163394779 |
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| Molecular Formula | C17H39N3O8S2+2 |
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| Molecular Weight | 477.65 g/mol |
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| Exact Mass | 477.22 |
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| IUPAC Name | 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium |
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| SMILES | COS(=O)OCCC[N+](C)(CCNC(C)=O)CC[N+](C)(C)CCCOS(=O)(=O)OC |
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| InChI | InChI=1S/C17H38N3O8S2/c1-17(21)18-9-12-20(4,11-8-15-27-29(22)25-5)14-13-19(2,3)10-7-16-28-30(23,24)26-6/h7-16H2,1-6H3/q+1/p+1 |
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| InChIKey | XKCYGPKHTLYSPQ-UHFFFAOYSA-O |
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| XLogP | -0.42 |
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| TPSA | 117.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 30 |
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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 | 477.65 |
| LogP ≤ 5 | -0.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium?
The IUPAC name of 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium (CID 163394779) is 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium.
What is the SMILES notation for 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium?
The canonical SMILES for 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium is COS(=O)OCCC[N+](C)(CCNC(C)=O)CC[N+](C)(C)CCCOS(=O)(=O)OC.
What is the InChIKey of 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium?
The InChIKey is XKCYGPKHTLYSPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H38N3O8S2/c1-17(21)18-9-12-20(4,11-8-15-27-29(22)25-5)14-13-19(2,3)10-7-16-28-30(23,24)26-6/h7-16H2,1-6H3/q+1/p+1.
What are the key properties of 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium?
2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium has a molecular weight of 477.65 g/mol, XLogP of -0.42, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium is sourced from PubChem (CID 163394779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).