(1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium

C14H29N2O+ — CID 57292794

IUPAC(1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium
SMILESCCOCC[N@@+]1(C)C=CN(CC(C)C)C1CC
InChIInChI=1S/C14H29N2O/c1-6-14-15(12-13(3)4)8-9-16(14,5)10-11-17-7-2/h8-9,13-14H,6-7,10-12H2,1-5H3/q+1/t14?,16-/m1/s1
InChIKeyZNWIJCZZCGOLMA-BZSJEYESSA-N
MW241.40 g/mol
LogP2.65
Rot. Bonds7

About (1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium

(1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium (PubChem CID 57292794) has the molecular formula C14H29N2O+ and a molecular weight of 241.40 g/mol. Its IUPAC name is (1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium.

Molecular Properties

Compound Name(1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium
PubChem CID57292794
Molecular FormulaC14H29N2O+
Molecular Weight241.40 g/mol
Exact Mass241.23
IUPAC Name(1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium
SMILESCCOCC[N@@+]1(C)C=CN(CC(C)C)C1CC
InChIInChI=1S/C14H29N2O/c1-6-14-15(12-13(3)4)8-9-16(14,5)10-11-17-7-2/h8-9,13-14H,6-7,10-12H2,1-5H3/q+1/t14?,16-/m1/s1
InChIKeyZNWIJCZZCGOLMA-BZSJEYESSA-N
XLogP2.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[2-[2-(3-methyl-2H-imidazol-1-yl)ethoxy]ethyl]-2H-imidazole
CID 21550029
2-(ethoxymethyl)-1,3-dimethyl-2H-imidazole
CID 22044327
1,3-bis(2-ethoxyethyl)-2-methyl-2H-imidazole
CID 57112100
1-(3-methoxy-2-methylpropyl)-3-methyl-2H-imidazole
CID 57681476
1,3-bis(2-methoxyethyl)-2-methyl-2H-imidazole
CID 57832179
1-(2-methoxyethyl)-2,3-dimethyl-2H-imidazole
CID 66681199
1-ethyl-3-(2-methoxyethyl)-2H-imidazole
CID 66681636
1-butyl-3-(2-methoxyethyl)-2H-imidazole
CID 66835312
1-(2-methoxyethyl)-3-propyl-2H-imidazole
CID 66835316
1-(2-ethoxyethyl)-3-methyl-2H-imidazole
CID 66835488
1-(2-methoxybutyl)-3-methyl-2H-imidazole
CID 67436835
1-(2-ethoxybutyl)-3-methyl-2H-imidazole
CID 67437422

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium?
The IUPAC name of (1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium (CID 57292794) is (1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium.
What is the SMILES notation for (1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium?
The canonical SMILES for (1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium is CCOCC[N@@+]1(C)C=CN(CC(C)C)C1CC.
What is the InChIKey of (1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium?
The InChIKey is ZNWIJCZZCGOLMA-BZSJEYESSA-N. The full InChI is InChI=1S/C14H29N2O/c1-6-14-15(12-13(3)4)8-9-16(14,5)10-11-17-7-2/h8-9,13-14H,6-7,10-12H2,1-5H3/q+1/t14?,16-/m1/s1.
What are the key properties of (1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium?
(1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium has a molecular weight of 241.40 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-ethoxyethyl)-2-ethyl-1-methyl-3-(2-methylpropyl)-2H-imidazol-1-ium is sourced from PubChem (CID 57292794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).