About N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid)
N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid) (PubChem CID 24846144) has the molecular formula C26H36N4O6
and a molecular weight of 500.60 g/mol. Its IUPAC name is N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid).
Molecular Properties
| Compound Name | N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid) |
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| PubChem CID | 24846144 |
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| Molecular Formula | C26H36N4O6 |
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| Molecular Weight | 500.60 g/mol |
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| Exact Mass | 500.26 |
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| IUPAC Name | N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid) |
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| SMILES | CC(O)C(=O)O.CC(O)C(=O)O.CC/N=C(\N)c1ccc(/C=C\c2ccc(/C(N)=N/CC)cc2)cc1 |
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| InChI | InChI=1S/C20H24N4.2C3H6O3/c1-3-23-19(21)17-11-7-15(8-12-17)5-6-16-9-13-18(14-10-16)20(22)24-4-2;2*1-2(4)3(5)6/h5-14H,3-4H2,1-2H3,(H2,21,23)(H2,22,24);2*2,4H,1H3,(H,5,6)/b6-5-;; |
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| InChIKey | DTHXLLUPABPCNJ-XNOMRPDFSA-N |
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| XLogP | 2.21 |
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| TPSA | 191.82 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.60 |
| LogP ≤ 5 | 2.21 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid)?
The IUPAC name of N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid) (CID 24846144) is N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid).
What is the SMILES notation for N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid)?
The canonical SMILES for N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid) is CC(O)C(=O)O.CC(O)C(=O)O.CC/N=C(\N)c1ccc(/C=C\c2ccc(/C(N)=N/CC)cc2)cc1.
What is the InChIKey of N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid)?
The InChIKey is DTHXLLUPABPCNJ-XNOMRPDFSA-N. The full InChI is InChI=1S/C20H24N4.2C3H6O3/c1-3-23-19(21)17-11-7-15(8-12-17)5-6-16-9-13-18(14-10-16)20(22)24-4-2;2*1-2(4)3(5)6/h5-14H,3-4H2,1-2H3,(H2,21,23)(H2,22,24);2*2,4H,1H3,(H,5,6)/b6-5-;;.
What are the key properties of N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid)?
N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid) has a molecular weight of 500.60 g/mol, XLogP of 2.21, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid) is sourced from PubChem (CID 24846144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).