1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate

C7H12BrF6N2P — CID 11187159

IUPAC1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate
SMILESC[n+]1ccn(CCCBr)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C7H12BrN2.F6P/c1-9-5-6-10(7-9)4-2-3-8;1-7(2,3,4,5)6/h5-7H,2-4H2,1H3;/q+1;-1
InChIKeyXHNZJXYJIVAARK-UHFFFAOYSA-N
MW349.05 g/mol
LogP4.48
Rot. Bonds3

About 1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate

1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate (PubChem CID 11187159) has the molecular formula C7H12BrF6N2P and a molecular weight of 349.05 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate
PubChem CID11187159
Molecular FormulaC7H12BrF6N2P
Molecular Weight349.05 g/mol
Exact Mass347.98
IUPAC Name1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate
SMILESC[n+]1ccn(CCCBr)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C7H12BrN2.F6P/c1-9-5-6-10(7-9)4-2-3-8;1-7(2,3,4,5)6/h5-7H,2-4H2,1H3;/q+1;-1
InChIKeyXHNZJXYJIVAARK-UHFFFAOYSA-N
XLogP4.48
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.05
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-methylimidazol-3-ium;ethanol;hexafluorophosphate
CID 175105794
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate
CID 56954175
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazolium hexachlorophosphate
CID 139239305
3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide
CID 86606382
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine
CID 88562344

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate?
The IUPAC name of 1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate (CID 11187159) is 1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate.
What is the SMILES notation for 1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate?
The canonical SMILES for 1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate is C[n+]1ccn(CCCBr)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate?
The InChIKey is XHNZJXYJIVAARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN2.F6P/c1-9-5-6-10(7-9)4-2-3-8;1-7(2,3,4,5)6/h5-7H,2-4H2,1H3;/q+1;-1.
What are the key properties of 1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate?
1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate has a molecular weight of 349.05 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate is sourced from PubChem (CID 11187159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).