1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate

C13H25F6N2O2P — CID 11463303

IUPAC1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate
SMILESCCCCOCn1cc[n+](COCCCC)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H25N2O2.F6P/c1-3-5-9-16-12-14-7-8-15(11-14)13-17-10-6-4-2;1-7(2,3,4,5)6/h7-8,11H,3-6,9-10,12-13H2,1-2H3;/q+1;-1
InChIKeyKPYYNADCDSDQCC-UHFFFAOYSA-N
MW386.32 g/mol
LogP5.71
Rot. Bonds10

About 1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate

1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate (PubChem CID 11463303) has the molecular formula C13H25F6N2O2P and a molecular weight of 386.32 g/mol. Its IUPAC name is 1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate
PubChem CID11463303
Molecular FormulaC13H25F6N2O2P
Molecular Weight386.32 g/mol
Exact Mass386.16
IUPAC Name1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate
SMILESCCCCOCn1cc[n+](COCCCC)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H25N2O2.F6P/c1-3-5-9-16-12-14-7-8-15(11-14)13-17-10-6-4-2;1-7(2,3,4,5)6/h7-8,11H,3-6,9-10,12-13H2,1-2H3;/q+1;-1
InChIKeyKPYYNADCDSDQCC-UHFFFAOYSA-N
XLogP5.71
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.32
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-bis(butoxymethyl)imidazol-1-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-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium
CID 101112370
1,3-bis(butoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11203210
1,3-bis(nonoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11456564
1,3-bis(hexoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11284608
1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11422569
1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11353950
1-decyl-3-(hexoxymethyl)imidazol-3-ium
CID 100948562
1-decyl-3-(nonoxymethyl)imidazol-3-ium
CID 101138570
1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride
CID 175686282
1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride
CID 175685007
1,3-bis(ethoxymethyl)imidazol-1-ium
CID 87745268
1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide
CID 169209876

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate?
The IUPAC name of 1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate (CID 11463303) is 1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate.
What is the SMILES notation for 1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate?
The canonical SMILES for 1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate is CCCCOCn1cc[n+](COCCCC)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate?
The InChIKey is KPYYNADCDSDQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2O2.F6P/c1-3-5-9-16-12-14-7-8-15(11-14)13-17-10-6-4-2;1-7(2,3,4,5)6/h7-8,11H,3-6,9-10,12-13H2,1-2H3;/q+1;-1.
What are the key properties of 1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate?
1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate has a molecular weight of 386.32 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate is sourced from PubChem (CID 11463303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).