2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate

C18H25N2O4+ — CID 175675624

IUPAC2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate
SMILESCOCCOC(=O)c1c[n+](CCOC)cn1[C@H](C)c1ccccc1
InChIInChI=1S/C18H25N2O4/c1-15(16-7-5-4-6-8-16)20-14-19(9-10-22-2)13-17(20)18(21)24-12-11-23-3/h4-8,13-15H,9-12H2,1-3H3/q+1/t15-/m1/s1
InChIKeyBRSPRWJCLRYDTG-OAHLLOKOSA-N
MW333.41 g/mol
LogP1.83
Rot. Bonds9

About 2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate

2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate (PubChem CID 175675624) has the molecular formula C18H25N2O4+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate
PubChem CID175675624
Molecular FormulaC18H25N2O4+
Molecular Weight333.41 g/mol
Exact Mass333.18
IUPAC Name2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate
SMILESCOCCOC(=O)c1c[n+](CCOC)cn1[C@H](C)c1ccccc1
InChIInChI=1S/C18H25N2O4/c1-15(16-7-5-4-6-8-16)20-14-19(9-10-22-2)13-17(20)18(21)24-12-11-23-3/h4-8,13-15H,9-12H2,1-3H3/q+1/t15-/m1/s1
InChIKeyBRSPRWJCLRYDTG-OAHLLOKOSA-N
XLogP1.83
TPSA53.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate?
The IUPAC name of 2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate (CID 175675624) is 2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate is COCCOC(=O)c1c[n+](CCOC)cn1[C@H](C)c1ccccc1.
What is the InChIKey of 2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate?
The InChIKey is BRSPRWJCLRYDTG-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N2O4/c1-15(16-7-5-4-6-8-16)20-14-19(9-10-22-2)13-17(20)18(21)24-12-11-23-3/h4-8,13-15H,9-12H2,1-3H3/q+1/t15-/m1/s1.
What are the key properties of 2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate?
2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 1.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate is sourced from PubChem (CID 175675624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).