About amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate
amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate (PubChem CID 58186617) has the molecular formula C17H36N8O8
and a molecular weight of 480.52 g/mol. Its IUPAC name is amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate.
Molecular Properties
| Compound Name | amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate |
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| PubChem CID | 58186617 |
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| Molecular Formula | C17H36N8O8 |
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| Molecular Weight | 480.52 g/mol |
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| Exact Mass | 480.27 |
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| IUPAC Name | amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate |
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| SMILES | [H]/N=C(/CCOCC(COCC/C(N)=N/O)(COCC/C(N)=N\O)COCC/C(N)=N\O)ON |
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| InChI | InChI=1S/C17H36N8O8/c18-13(23-26)1-5-29-9-17(10-30-6-2-14(19)24-27,11-31-7-3-15(20)25-28)12-32-8-4-16(21)33-22/h21,26-28H,1-12,22H2,(H2,18,23)(H2,19,24)(H2,20,25)/b21-16- |
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| InChIKey | JZJSEQFQTTXFBJ-PGMHBOJBSA-N |
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| XLogP | -1.29 |
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| TPSA | 271.85 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 480.52 |
| LogP ≤ 5 | -1.29 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 13 |
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate with MolForge
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Frequently Asked Questions
What is the IUPAC name of amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate?
The IUPAC name of amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate (CID 58186617) is amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate.
What is the SMILES notation for amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate?
The canonical SMILES for amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate is [H]/N=C(/CCOCC(COCC/C(N)=N/O)(COCC/C(N)=N\O)COCC/C(N)=N\O)ON.
What is the InChIKey of amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate?
The InChIKey is JZJSEQFQTTXFBJ-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H36N8O8/c18-13(23-26)1-5-29-9-17(10-30-6-2-14(19)24-27,11-31-7-3-15(20)25-28)12-32-8-4-16(21)33-22/h21,26-28H,1-12,22H2,(H2,18,23)(H2,19,24)(H2,20,25)/b21-16-.
What are the key properties of amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate?
amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate has a molecular weight of 480.52 g/mol, XLogP of -1.29, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[3-[(3E)-3-amino-3-hydroxyiminopropoxy]-2-[[(3E)-3-amino-3-hydroxyiminopropoxy]methyl]-2-[[(3Z)-3-amino-3-hydroxyiminopropoxy]methyl]propoxy]propanimidate is sourced from PubChem (CID 58186617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).