N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate

C9H18ClF6N2P — CID 11566195

IUPACN-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate
SMILESCCN(CC)C(Cl)=[N+]1CCCC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H18ClN2.F6P/c1-3-11(4-2)9(10)12-7-5-6-8-12;1-7(2,3,4,5)6/h3-8H2,1-2H3;/q+1;-1
InChIKeyWEFDTWWFKXPQBH-UHFFFAOYSA-N
MW334.67 g/mol
LogP5.11
Rot. Bonds2

About N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate

N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate (PubChem CID 11566195) has the molecular formula C9H18ClF6N2P and a molecular weight of 334.67 g/mol. Its IUPAC name is N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate.

Molecular Properties

Compound NameN-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate
PubChem CID11566195
Molecular FormulaC9H18ClF6N2P
Molecular Weight334.67 g/mol
Exact Mass334.08
IUPAC NameN-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate
SMILESCCN(CC)C(Cl)=[N+]1CCCC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H18ClN2.F6P/c1-3-11(4-2)9(10)12-7-5-6-8-12;1-7(2,3,4,5)6/h3-8H2,1-2H3;/q+1;-1
InChIKeyWEFDTWWFKXPQBH-UHFFFAOYSA-N
XLogP5.11
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.67
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[fluoro(piperidin-1-ium-1-ylidene)methyl]ethanamine
CID 138974986
N,N,N',N'-tetrabutyl-1-pyrrolidin-1-ium-1-ylidenemethanediamine
CID 13127921
1-propan-2-ylidenepyrrolidin-1-ium
CID 13062561
3-amino-N,N-diethylcyclobutane-1-carboxamide;hydrochloride
CID 165429599
2-chloro-1-N,1-N,1-N',1-N'-tetraethyl-2-silylethene-1,1-diamine
CID 173059122
3-amino-N,N-diethyl-2-methylcyclohexane-1-carboxamide
CID 62777725
1-N,1-N,1-N',1-N',2-N,2-N,2-N',2-N'-octaethylethene-1,1,2,2-tetramine
CID 101365533
N,N-diethylethanamine;hypochlorous acid
CID 87187871
cis-(1R,2S)-N,N-diethyl-2-methylcyclopropane-1-carboxamide
CID 121226955
9-amino-N,N-diethylbicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983453
N,N-diethylcarbamoyl chloride;N,N-dimethylcarbamoyl chloride
CID 88722025
N',N'-diethyl-N-methyl-1-morpholin-4-ium-4-ylidene-N-octylmethanediamine
CID 13128029

Frequently Asked Questions

What is the IUPAC name of N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate?
The IUPAC name of N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate (CID 11566195) is N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate.
What is the SMILES notation for N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate?
The canonical SMILES for N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate is CCN(CC)C(Cl)=[N+]1CCCC1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate?
The InChIKey is WEFDTWWFKXPQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN2.F6P/c1-3-11(4-2)9(10)12-7-5-6-8-12;1-7(2,3,4,5)6/h3-8H2,1-2H3;/q+1;-1.
What are the key properties of N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate?
N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate has a molecular weight of 334.67 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine hexafluorophosphate is sourced from PubChem (CID 11566195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).