[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate

C10H22F12N4P2 — CID 172898534

IUPAC[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate
SMILESCN(C)/C=C(C=[N+](C)C)/N=C/[NH+](C)C.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H21N4.2F6P/c1-12(2)7-10(8-13(3)4)11-9-14(5)6;2*1-7(2,3,4,5)6/h7-9H,1-6H3;;/q+1;2*-1/p+1/b11-9+;;
InChIKeyKFTDGHRJKJYFSJ-OTBYXNOXSA-O
MW488.24 g/mol
LogP5.67
Rot. Bonds4

About [(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate

[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate (PubChem CID 172898534) has the molecular formula C10H22F12N4P2 and a molecular weight of 488.24 g/mol. Its IUPAC name is [(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate.

Molecular Properties

Compound Name[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate
PubChem CID172898534
Molecular FormulaC10H22F12N4P2
Molecular Weight488.24 g/mol
Exact Mass488.11
IUPAC Name[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate
SMILESCN(C)/C=C(C=[N+](C)C)/N=C/[NH+](C)C.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H21N4.2F6P/c1-12(2)7-10(8-13(3)4)11-9-14(5)6;2*1-7(2,3,4,5)6/h7-9H,1-6H3;;/q+1;2*-1/p+1/b11-9+;;
InChIKeyKFTDGHRJKJYFSJ-OTBYXNOXSA-O
XLogP5.67
TPSA23.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.24
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

N-((2Z)-3-(dimethylamino)-2-{[(1E)-(dimethylamino)methylene]amino}prop-2-en-1-ylidene)-N-methylmethanaminium hexafluorophosphate
CID 23636340
[(Z)-3-(dimethylamino)-2-(dimethylazaniumylidenemethylamino)prop-2-enylidene]-dimethylazanium;dihexafluorophosphate
CID 2724949
[(E)-3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate
CID 16733380
[3-(Dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate
CID 73315154
N-(3-(Dimethylamino)-2-(((dimethylamino)methylene)amino)allylidene)-N-methylmethanaminium hexafluorophosphate(V)
CID 118986657
[3-(Dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium;dihexafluorophosphate
CID 126963462
[3-(Dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enylidene]-dimethylazanium;hydron;dihexafluorophosphate
CID 129895969
N-[3-(Dimethylamino)-2-{[(dimethylamino)methylene]aminoprop-2-EN-1-ylidene]-N-methylmethanaminium hydrogen dihexafluorophosphate
CID 154734092
({[(1Z)-1-(dimethylamino)-3-(dimethyliminiumyl)prop-1-en-2-yl]amino}methyl)dimethylazanium; bis(hexafluoro--phosphanuide)
CID 166641756
({[(1Z)-1-(dimethylamino)-3-(dimethyliminiumyl)prop-1-en-2-yl]amino}methyl)dimethylazanium; bis(hexafluoro-lambda-phosphanuide)
CID 169544029

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate?
The IUPAC name of [(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate (CID 172898534) is [(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate.
What is the SMILES notation for [(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate?
The canonical SMILES for [(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate is CN(C)/C=C(C=[N+](C)C)/N=C/[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]iminomethyl-dimethylazanium dihexafluorophosphate?
The InChIKey is KFTDGHRJKJYFSJ-OTBYXNOXSA-O. The full InChI is InChI=1S/C10H21N4.2F6P/c1-12(2)7-10(8-13(3)4)11-9-14(5)6;2*1-7(2,3,4,5)6/h7-9H,1-6H3;;/q+1;2*-1/p+1/b11-9+;;.
What are the key properties of [(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate?
[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]iminomethyl-dimethylazanium dihexafluorophosphate has a molecular weight of 488.24 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 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]iminomethyl-dimethylazanium dihexafluorophosphate is sourced from PubChem (CID 172898534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).