[dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate

C8H18F6N3O2P — CID 139124738

IUPAC[dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate
SMILESCOC(=O)CNC(N(C)C)=[N+](C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C8H17N3O2.F6P/c1-10(2)8(11(3)4)9-6-7(12)13-5;1-7(2,3,4,5)6/h6H2,1-5H3;/q;-1/p+1
InChIKeyNQXTWRZUTMOSAR-UHFFFAOYSA-O
MW333.21 g/mol
LogP2.32
Rot. Bonds2

About [dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate

[dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate (PubChem CID 139124738) has the molecular formula C8H18F6N3O2P and a molecular weight of 333.21 g/mol. Its IUPAC name is [dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate
PubChem CID139124738
Molecular FormulaC8H18F6N3O2P
Molecular Weight333.21 g/mol
Exact Mass333.10
IUPAC Name[dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate
SMILESCOC(=O)CNC(N(C)C)=[N+](C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C8H17N3O2.F6P/c1-10(2)8(11(3)4)9-6-7(12)13-5;1-7(2,3,4,5)6/h6H2,1-5H3;/q;-1/p+1
InChIKeyNQXTWRZUTMOSAR-UHFFFAOYSA-O
XLogP2.32
TPSA44.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of [dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate (CID 139124738) is [dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate is COC(=O)CNC(N(C)C)=[N+](C)C.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is NQXTWRZUTMOSAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17N3O2.F6P/c1-10(2)8(11(3)4)9-6-7(12)13-5;1-7(2,3,4,5)6/h6H2,1-5H3;/q;-1/p+1.
What are the key properties of [dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate?
[dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 333.21 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino-[(2-methoxy-2-oxoethyl)amino]methylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 139124738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).