About [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium
[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium (PubChem CID 156682479) has the molecular formula C24H55N2O7SSi4+
and a molecular weight of 628.12 g/mol. Its IUPAC name is [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium.
Molecular Properties
| Compound Name | [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium |
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| PubChem CID | 156682479 |
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| Molecular Formula | C24H55N2O7SSi4+ |
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| Molecular Weight | 628.12 g/mol |
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| Exact Mass | 627.28 |
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| IUPAC Name | [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium |
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| SMILES | CC[Si](=O)C[Si](CCCNC(=O)CCCCC[N+](C)(C)CCCCS(=O)(=O)O)(C[Si](=O)CC)O[Si](C)(C)C |
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| InChI | InChI=1S/C24H54N2O7SSi4/c1-8-35(31)22-38(23-36(32)9-2,33-37(5,6)7)21-15-17-25-24(27)16-11-10-12-18-26(3,4)19-13-14-20-34(28,29)30/h8-23H2,1-7H3,(H-,25,27,28,29,30)/p+1 |
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| InChIKey | SJXGIYDADCSEJY-UHFFFAOYSA-O |
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| XLogP | 4.56 |
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| TPSA | 126.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 628.12 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium?
The IUPAC name of [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium (CID 156682479) is [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium.
What is the SMILES notation for [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium?
The canonical SMILES for [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium is CC[Si](=O)C[Si](CCCNC(=O)CCCCC[N+](C)(C)CCCCS(=O)(=O)O)(C[Si](=O)CC)O[Si](C)(C)C.
What is the InChIKey of [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium?
The InChIKey is SJXGIYDADCSEJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H54N2O7SSi4/c1-8-35(31)22-38(23-36(32)9-2,33-37(5,6)7)21-15-17-25-24(27)16-11-10-12-18-26(3,4)19-13-14-20-34(28,29)30/h8-23H2,1-7H3,(H-,25,27,28,29,30)/p+1.
What are the key properties of [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium?
[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium has a molecular weight of 628.12 g/mol, XLogP of 4.56, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethyl-(4-sulfobutyl)azanium is sourced from PubChem (CID 156682479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).