About N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride
N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride (PubChem CID 70391158) has the molecular formula C27H33ClN6O2
and a molecular weight of 509.05 g/mol. Its IUPAC name is N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride.
Molecular Properties
| Compound Name | N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride |
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| PubChem CID | 70391158 |
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| Molecular Formula | C27H33ClN6O2 |
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| Molecular Weight | 509.05 g/mol |
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| Exact Mass | 508.24 |
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| IUPAC Name | N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride |
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| SMILES | CCc1n(N=Cc2ccc(N3CCOCC3)cc2)cc[n+]1N=Cc1ccc(N2CCOCC2)cc1.[Cl-] |
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| InChI | InChI=1S/C27H33N6O2.ClH/c1-2-27-32(28-21-23-3-7-25(8-4-23)30-13-17-34-18-14-30)11-12-33(27)29-22-24-5-9-26(10-6-24)31-15-19-35-20-16-31;/h3-12,21-22H,2,13-20H2,1H3;1H/q+1;/p-1 |
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| InChIKey | PLHSIXIZAXYCBB-UHFFFAOYSA-M |
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| XLogP | -0.22 |
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| TPSA | 58.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 509.05 |
| LogP ≤ 5 | -0.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride?
The IUPAC name of N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride (CID 70391158) is N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride.
What is the SMILES notation for N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride?
The canonical SMILES for N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride is CCc1n(N=Cc2ccc(N3CCOCC3)cc2)cc[n+]1N=Cc1ccc(N2CCOCC2)cc1.[Cl-].
What is the InChIKey of N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride?
The InChIKey is PLHSIXIZAXYCBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33N6O2.ClH/c1-2-27-32(28-21-23-3-7-25(8-4-23)30-13-17-34-18-14-30)11-12-33(27)29-22-24-5-9-26(10-6-24)31-15-19-35-20-16-31;/h3-12,21-22H,2,13-20H2,1H3;1H/q+1;/p-1.
What are the key properties of N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride?
N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride has a molecular weight of 509.05 g/mol, XLogP of -0.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride is sourced from PubChem (CID 70391158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).