About [[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate
[[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate (PubChem CID 166641756) has the molecular formula C10H24F12N4P2
and a molecular weight of 490.25 g/mol. Its IUPAC name is [[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate.
Molecular Properties
| Compound Name | [[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate |
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| PubChem CID | 166641756 |
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| Molecular Formula | C10H24F12N4P2 |
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| Molecular Weight | 490.25 g/mol |
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| Exact Mass | 490.13 |
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| IUPAC Name | [[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate |
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| SMILES | CN(C)/C=C(\C=[N+](C)C)NC[NH+](C)C.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F |
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| InChI | InChI=1S/C10H23N4.2F6P/c1-12(2)7-10(8-13(3)4)11-9-14(5)6;2*1-7(2,3,4,5)6/h7-8,11H,9H2,1-6H3;;/q+1;2*-1/p+1 |
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| InChIKey | BWGOEXSASZHDKD-UHFFFAOYSA-O |
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| XLogP | 5.19 |
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| TPSA | 22.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.25 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate?
The IUPAC name of [[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate (CID 166641756) is [[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate.
What is the SMILES notation for [[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate?
The canonical SMILES for [[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate is CN(C)/C=C(\C=[N+](C)C)NC[NH+](C)C.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate?
The InChIKey is BWGOEXSASZHDKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H23N4.2F6P/c1-12(2)7-10(8-13(3)4)11-9-14(5)6;2*1-7(2,3,4,5)6/h7-8,11H,9H2,1-6H3;;/q+1;2*-1/p+1.
What are the key properties of [[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate?
[[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate has a molecular weight of 490.25 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]amino]methyl-dimethylazanium dihexafluorophosphate is sourced from PubChem (CID 166641756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).