(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate

C13H25F6N2P — CID 11199017

IUPAC(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate
SMILESCC(C)N(/C=C/C=[N+]1CCCC1)C(C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H25N2.F6P/c1-12(2)15(13(3)4)11-7-10-14-8-5-6-9-14;1-7(2,3,4,5)6/h7,10-13H,5-6,8-9H2,1-4H3;/q+1;-1
InChIKeyOSIJQZFUKQXRAA-UHFFFAOYSA-N
MW354.32 g/mol
LogP5.88
Rot. Bonds4

About (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate

(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate (PubChem CID 11199017) has the molecular formula C13H25F6N2P and a molecular weight of 354.32 g/mol. Its IUPAC name is (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate.

Molecular Properties

Compound Name(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate
PubChem CID11199017
Molecular FormulaC13H25F6N2P
Molecular Weight354.32 g/mol
Exact Mass354.17
IUPAC Name(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate
SMILESCC(C)N(/C=C/C=[N+]1CCCC1)C(C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H25N2.F6P/c1-12(2)15(13(3)4)11-7-10-14-8-5-6-9-14;1-7(2,3,4,5)6/h7,10-13H,5-6,8-9H2,1-4H3;/q+1;-1
InChIKeyOSIJQZFUKQXRAA-UHFFFAOYSA-N
XLogP5.88
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.32
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate
CID 11165017
(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine
CID 11199018
(Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate
CID 11338246

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate?
The IUPAC name of (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate (CID 11199017) is (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate.
What is the SMILES notation for (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate?
The canonical SMILES for (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate is CC(C)N(/C=C/C=[N+]1CCCC1)C(C)C.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate?
The InChIKey is OSIJQZFUKQXRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2.F6P/c1-12(2)15(13(3)4)11-7-10-14-8-5-6-9-14;1-7(2,3,4,5)6/h7,10-13H,5-6,8-9H2,1-4H3;/q+1;-1.
What are the key properties of (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate?
(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate has a molecular weight of 354.32 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate is sourced from PubChem (CID 11199017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).