1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine

C13H26N3O+ — CID 59325845

IUPAC1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine
SMILESCCOCCN1CC[N+](C)=C1N1CCCCC1
InChIInChI=1S/C13H26N3O/c1-3-17-12-11-16-10-9-14(2)13(16)15-7-5-4-6-8-15/h3-12H2,1-2H3/q+1
InChIKeyKRXONCSYYNBPEB-UHFFFAOYSA-N
MW240.37 g/mol
LogP0.82
Rot. Bonds4

About 1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine

1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine (PubChem CID 59325845) has the molecular formula C13H26N3O+ and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine.

Molecular Properties

Compound Name1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine
PubChem CID59325845
Molecular FormulaC13H26N3O+
Molecular Weight240.37 g/mol
Exact Mass240.21
IUPAC Name1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine
SMILESCCOCCN1CC[N+](C)=C1N1CCCCC1
InChIInChI=1S/C13H26N3O/c1-3-17-12-11-16-10-9-14(2)13(16)15-7-5-4-6-8-15/h3-12H2,1-2H3/q+1
InChIKeyKRXONCSYYNBPEB-UHFFFAOYSA-N
XLogP0.82
TPSA18.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine?
The IUPAC name of 1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine (CID 59325845) is 1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine.
What is the SMILES notation for 1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine?
The canonical SMILES for 1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine is CCOCCN1CC[N+](C)=C1N1CCCCC1.
What is the InChIKey of 1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine?
The InChIKey is KRXONCSYYNBPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N3O/c1-3-17-12-11-16-10-9-14(2)13(16)15-7-5-4-6-8-15/h3-12H2,1-2H3/q+1.
What are the key properties of 1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine?
1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine has a molecular weight of 240.37 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethoxyethyl)-3-methyl-4,5-dihydroimidazol-3-ium-2-yl]piperidine is sourced from PubChem (CID 59325845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).