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

C13H24ClF6N2P — CID 11338246

IUPAC(Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate
SMILESCC(C)N(/C=C(\Cl)C=[N+]1CCCC1)C(C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H24ClN2.F6P/c1-11(2)16(12(3)4)10-13(14)9-15-7-5-6-8-15;1-7(2,3,4,5)6/h9-12H,5-8H2,1-4H3;/q+1;-1
InChIKeyCKJPAEUHGGETEN-UHFFFAOYSA-N
MW388.76 g/mol
LogP6.44
Rot. Bonds4

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

(Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate (PubChem CID 11338246) has the molecular formula C13H24ClF6N2P and a molecular weight of 388.76 g/mol. Its IUPAC name is (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate.

Molecular Properties

Compound Name(Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate
PubChem CID11338246
Molecular FormulaC13H24ClF6N2P
Molecular Weight388.76 g/mol
Exact Mass388.13
IUPAC Name(Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate
SMILESCC(C)N(/C=C(\Cl)C=[N+]1CCCC1)C(C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H24ClN2.F6P/c1-11(2)16(12(3)4)10-13(14)9-15-7-5-6-8-15;1-7(2,3,4,5)6/h9-12H,5-8H2,1-4H3;/q+1;-1
InChIKeyCKJPAEUHGGETEN-UHFFFAOYSA-N
XLogP6.44
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.76
LogP ≤ 56.44
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

[(Z)-2-chloro-3-[di(propan-2-yl)amino]prop-2-enylidene]-di(propan-2-yl)azanium hexafluorophosphate
CID 11774439
(E)-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate
CID 11199017
(Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine
CID 11338247

Frequently Asked Questions

What is the IUPAC name of (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate?
The IUPAC name of (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate (CID 11338246) is (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate.
What is the SMILES notation for (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate?
The canonical SMILES for (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate is CC(C)N(/C=C(\Cl)C=[N+]1CCCC1)C(C)C.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate?
The InChIKey is CKJPAEUHGGETEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN2.F6P/c1-11(2)16(12(3)4)10-13(14)9-15-7-5-6-8-15;1-7(2,3,4,5)6/h9-12H,5-8H2,1-4H3;/q+1;-1.
What are the key properties of (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate?
(Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate has a molecular weight of 388.76 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-N,N-di(propan-2-yl)-3-pyrrolidin-1-ium-1-ylideneprop-1-en-1-amine hexafluorophosphate is sourced from PubChem (CID 11338246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).