About bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate
bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate (PubChem CID 118986657) has the molecular formula C20H42F12N8P2
and a molecular weight of 684.54 g/mol. Its IUPAC name is bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate.
Molecular Properties
| Compound Name | bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate |
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| PubChem CID | 118986657 |
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| Molecular Formula | C20H42F12N8P2 |
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| Molecular Weight | 684.54 g/mol |
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| Exact Mass | 684.28 |
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| IUPAC Name | bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate |
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| SMILES | CN(C)/C=C(C=[N+](C)C)\N=C\N(C)C.CN(C)/C=C(C=[N+](C)C)\N=C\N(C)C.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F |
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| InChI | InChI=1S/2C10H21N4.2F6P/c2*1-12(2)7-10(8-13(3)4)11-9-14(5)6;2*1-7(2,3,4,5)6/h2*7-9H,1-6H3;;/q2*+1;2*-1/b2*11-9+;; |
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| InChIKey | VMVCGOKPDSMSMZ-FAAWXBBTSA-N |
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| XLogP | 7.41 |
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| TPSA | 43.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 684.54 |
| LogP ≤ 5 | 7.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate?
The IUPAC name of bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate (CID 118986657) is bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate.
What is the SMILES notation for bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate?
The canonical SMILES for bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate is CN(C)/C=C(C=[N+](C)C)\N=C\N(C)C.CN(C)/C=C(C=[N+](C)C)\N=C\N(C)C.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate?
The InChIKey is VMVCGOKPDSMSMZ-FAAWXBBTSA-N. The full InChI is InChI=1S/2C10H21N4.2F6P/c2*1-12(2)7-10(8-13(3)4)11-9-14(5)6;2*1-7(2,3,4,5)6/h2*7-9H,1-6H3;;/q2*+1;2*-1/b2*11-9+;;.
What are the key properties of bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate?
bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate has a molecular weight of 684.54 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(Z)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium) dihexafluorophosphate is sourced from PubChem (CID 118986657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).