1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium

C11H21N2O+ — CID 125115389

IUPAC1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium
SMILESCC[C@H](C)COC[n+]1ccn(CC)c1
InChIInChI=1S/C11H21N2O/c1-4-11(3)8-14-10-13-7-6-12(5-2)9-13/h6-7,9,11H,4-5,8,10H2,1-3H3/q+1/t11-/m0/s1
InChIKeyNFMODJRXJLCGHI-NSHDSACASA-N
MW197.30 g/mol
LogP1.82
Rot. Bonds6

About 1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium

1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium (PubChem CID 125115389) has the molecular formula C11H21N2O+ and a molecular weight of 197.30 g/mol. Its IUPAC name is 1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium.

Molecular Properties

Compound Name1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium
PubChem CID125115389
Molecular FormulaC11H21N2O+
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium
SMILESCC[C@H](C)COC[n+]1ccn(CC)c1
InChIInChI=1S/C11H21N2O/c1-4-11(3)8-14-10-13-7-6-12(5-2)9-13/h6-7,9,11H,4-5,8,10H2,1-3H3/q+1/t11-/m0/s1
InChIKeyNFMODJRXJLCGHI-NSHDSACASA-N
XLogP1.82
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium?
The IUPAC name of 1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium (CID 125115389) is 1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium.
What is the SMILES notation for 1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium?
The canonical SMILES for 1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium is CC[C@H](C)COC[n+]1ccn(CC)c1.
What is the InChIKey of 1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium?
The InChIKey is NFMODJRXJLCGHI-NSHDSACASA-N. The full InChI is InChI=1S/C11H21N2O/c1-4-11(3)8-14-10-13-7-6-12(5-2)9-13/h6-7,9,11H,4-5,8,10H2,1-3H3/q+1/t11-/m0/s1.
What are the key properties of 1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium?
1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium has a molecular weight of 197.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium is sourced from PubChem (CID 125115389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).