About N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride
N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride (PubChem CID 87730967) has the molecular formula C18H20ClN7
and a molecular weight of 369.86 g/mol. Its IUPAC name is N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride.
Molecular Properties
| Compound Name | N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride |
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| PubChem CID | 87730967 |
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| Molecular Formula | C18H20ClN7 |
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| Molecular Weight | 369.86 g/mol |
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| Exact Mass | 369.15 |
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| IUPAC Name | N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride |
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| SMILES | Cn1ccn(C)c1=N/N=C(/N=N/c1cc[n+](C)cc1)c1ccccc1.[Cl-] |
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| InChI | InChI=1S/C18H20N7.ClH/c1-23-11-9-16(10-12-23)19-20-17(15-7-5-4-6-8-15)21-22-18-24(2)13-14-25(18)3;/h4-14H,1-3H3;1H/q+1;/p-1 |
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| InChIKey | LITJHSLRGLTUML-UHFFFAOYSA-M |
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| XLogP | -0.76 |
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| TPSA | 63.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 26 |
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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 | 369.86 |
| LogP ≤ 5 | -0.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride?
The IUPAC name of N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride (CID 87730967) is N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride.
What is the SMILES notation for N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride?
The canonical SMILES for N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride is Cn1ccn(C)c1=N/N=C(/N=N/c1cc[n+](C)cc1)c1ccccc1.[Cl-].
What is the InChIKey of N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride?
The InChIKey is LITJHSLRGLTUML-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N7.ClH/c1-23-11-9-16(10-12-23)19-20-17(15-7-5-4-6-8-15)21-22-18-24(2)13-14-25(18)3;/h4-14H,1-3H3;1H/q+1;/p-1.
What are the key properties of N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride?
N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride has a molecular weight of 369.86 g/mol, XLogP of -0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride is sourced from PubChem (CID 87730967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).