About 3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride
3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride (PubChem CID 86274003) has the molecular formula C27H34Cl2N4O2P-
and a molecular weight of 548.48 g/mol. Its IUPAC name is 3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride.
Molecular Properties
| Compound Name | 3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride |
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| PubChem CID | 86274003 |
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| Molecular Formula | C27H34Cl2N4O2P- |
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| Molecular Weight | 548.48 g/mol |
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| Exact Mass | 547.18 |
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| IUPAC Name | 3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride |
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| SMILES | [Cl-].[Cl-].[H]/N=C(\N)N(C)CC(=O)NCCOCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C27H33N4O2P.2ClH/c1-31(27(28)29)22-26(32)30-18-20-33-19-11-21-34(23-12-5-2-6-13-23,24-14-7-3-8-15-24)25-16-9-4-10-17-25;;/h2-10,12-17H,11,18-22H2,1H3,(H3-,28,29,30,32);2*1H/p-1 |
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| InChIKey | XQMVZHFTFFLBLF-UHFFFAOYSA-M |
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| XLogP | -3.66 |
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| TPSA | 91.44 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.48 |
| LogP ≤ 5 | -3.66 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride?
The IUPAC name of 3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride (CID 86274003) is 3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride.
What is the SMILES notation for 3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride?
The canonical SMILES for 3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride is [Cl-].[Cl-].[H]/N=C(\N)N(C)CC(=O)NCCOCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride?
The InChIKey is XQMVZHFTFFLBLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33N4O2P.2ClH/c1-31(27(28)29)22-26(32)30-18-20-33-19-11-21-34(23-12-5-2-6-13-23,24-14-7-3-8-15-24)25-16-9-4-10-17-25;;/h2-10,12-17H,11,18-22H2,1H3,(H3-,28,29,30,32);2*1H/p-1.
What are the key properties of 3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride?
3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride has a molecular weight of 548.48 g/mol, XLogP of -3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride is sourced from PubChem (CID 86274003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).