About 2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine
2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine (PubChem CID 118717915) has the molecular formula C18H20N6O3
and a molecular weight of 368.40 g/mol. Its IUPAC name is 2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine.
Molecular Properties
| Compound Name | 2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine |
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| PubChem CID | 118717915 |
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| Molecular Formula | C18H20N6O3 |
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| Molecular Weight | 368.40 g/mol |
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| Exact Mass | 368.16 |
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| IUPAC Name | 2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine |
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| SMILES | CC1(C)N([O-])c2cc(COc3ccccc3/C=N\N=C(N)N)ccc2[N+]1=O |
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| InChI | InChI=1S/C18H20N6O3/c1-18(2)23(25)14-8-7-12(9-15(14)24(18)26)11-27-16-6-4-3-5-13(16)10-21-22-17(19)20/h3-10H,11H2,1-2H3,(H4,19,20,22)/b21-10- |
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| InChIKey | CALMZKJKRXURLB-FBHDLOMBSA-N |
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| XLogP | 2.34 |
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| TPSA | 132.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 27 |
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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 | 368.40 |
| LogP ≤ 5 | 2.34 |
| H-Bond Donors ≤ 5 | 2 |
| 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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine (CID 118717915) is 2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine is CC1(C)N([O-])c2cc(COc3ccccc3/C=N\N=C(N)N)ccc2[N+]1=O.
What is the InChIKey of 2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine?
The InChIKey is CALMZKJKRXURLB-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-18(2)23(25)14-8-7-12(9-15(14)24(18)26)11-27-16-6-4-3-5-13(16)10-21-22-17(19)20/h3-10H,11H2,1-2H3,(H4,19,20,22)/b21-10-.
What are the key properties of 2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine?
2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine has a molecular weight of 368.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine is sourced from PubChem (CID 118717915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).