About 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate (PubChem CID 21274030) has the molecular formula C22H26N6O3
and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate.
Molecular Properties
| Compound Name | 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate |
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| PubChem CID | 21274030 |
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| Molecular Formula | C22H26N6O3 |
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| Molecular Weight | 422.49 g/mol |
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| Exact Mass | 422.21 |
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| IUPAC Name | 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate |
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| SMILES | CN(C)c1ccc(/C=N/n2cc[n+](/N=C/c3ccc(N(C)C)cc3)c2)cc1.O=C([O-])[O-].[H+] |
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| InChI | InChI=1S/C21H25N6.CH2O3/c1-24(2)20-9-5-18(6-10-20)15-22-26-13-14-27(17-26)23-16-19-7-11-21(12-8-19)25(3)4;2-1(3)4/h5-17H,1-4H3;(H2,2,3,4)/q+1;/p-1/b22-15+,23-16+; |
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| InChIKey | FCOSHENAWBFKRC-YXEBPMGASA-M |
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| XLogP | 0.34 |
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| TPSA | 103.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 422.49 |
| LogP ≤ 5 | 0.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate?
The IUPAC name of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate (CID 21274030) is 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate.
What is the SMILES notation for 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate?
The canonical SMILES for 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate is CN(C)c1ccc(/C=N/n2cc[n+](/N=C/c3ccc(N(C)C)cc3)c2)cc1.O=C([O-])[O-].[H+].
What is the InChIKey of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate?
The InChIKey is FCOSHENAWBFKRC-YXEBPMGASA-M. The full InChI is InChI=1S/C21H25N6.CH2O3/c1-24(2)20-9-5-18(6-10-20)15-22-26-13-14-27(17-26)23-16-19-7-11-21(12-8-19)25(3)4;2-1(3)4/h5-17H,1-4H3;(H2,2,3,4)/q+1;/p-1/b22-15+,23-16+;.
What are the key properties of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate?
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate has a molecular weight of 422.49 g/mol, XLogP of 0.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate is sourced from PubChem (CID 21274030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).