1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium

C19H37N2O2+ — CID 101112370

IUPAC1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium
SMILESCCCCCCCCCCOC[n+]1ccn(COCCCC)c1
InChIInChI=1S/C19H37N2O2/c1-3-5-7-8-9-10-11-12-16-23-19-21-14-13-20(17-21)18-22-15-6-4-2/h13-14,17H,3-12,15-16,18-19H2,1-2H3/q+1
InChIKeyMXJRXJRYVCWMRJ-UHFFFAOYSA-N
MW325.52 g/mol
LogP4.66
Rot. Bonds16

About 1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium

1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium (PubChem CID 101112370) has the molecular formula C19H37N2O2+ and a molecular weight of 325.52 g/mol. Its IUPAC name is 1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium.

Molecular Properties

Compound Name1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium
PubChem CID101112370
Molecular FormulaC19H37N2O2+
Molecular Weight325.52 g/mol
Exact Mass325.28
IUPAC Name1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium
SMILESCCCCCCCCCCOC[n+]1ccn(COCCCC)c1
InChIInChI=1S/C19H37N2O2/c1-3-5-7-8-9-10-11-12-16-23-19-21-14-13-20(17-21)18-22-15-6-4-2/h13-14,17H,3-12,15-16,18-19H2,1-2H3/q+1
InChIKeyMXJRXJRYVCWMRJ-UHFFFAOYSA-N
XLogP4.66
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate
CID 11463303
1-decyl-3-(hexoxymethyl)imidazol-3-ium
CID 100948562
1-decyl-3-(nonoxymethyl)imidazol-3-ium
CID 101138570
1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride
CID 175685007
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-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride
CID 175686282
1,3-bis(butoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11203210
1,3-bis(ethoxymethyl)imidazol-1-ium
CID 87745268
1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium
CID 71696829

Frequently Asked Questions

What is the IUPAC name of 1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium?
The IUPAC name of 1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium (CID 101112370) is 1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium.
What is the SMILES notation for 1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium?
The canonical SMILES for 1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium is CCCCCCCCCCOC[n+]1ccn(COCCCC)c1.
What is the InChIKey of 1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium?
The InChIKey is MXJRXJRYVCWMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2O2/c1-3-5-7-8-9-10-11-12-16-23-19-21-14-13-20(17-21)18-22-15-6-4-2/h13-14,17H,3-12,15-16,18-19H2,1-2H3/q+1.
What are the key properties of 1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium?
1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium has a molecular weight of 325.52 g/mol, XLogP of 4.66, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium is sourced from PubChem (CID 101112370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).