1,2,3,4-tetramethylimidazolidin-1-ium benzoate

C14H22N2O2 — CID 67583937

IUPAC1,2,3,4-tetramethylimidazolidin-1-ium benzoate
SMILESCC1C[NH+](C)C(C)N1C.O=C([O-])c1ccccc1
InChIInChI=1S/C7H16N2.C7H6O2/c1-6-5-8(3)7(2)9(6)4;8-7(9)6-4-2-1-3-5-6/h6-7H,5H2,1-4H3;1-5H,(H,8,9)
InChIKeyMYOLSGWWXMUVQI-UHFFFAOYSA-N
MW250.34 g/mol
LogP-0.77
Rot. Bonds1

About 1,2,3,4-tetramethylimidazolidin-1-ium benzoate

1,2,3,4-tetramethylimidazolidin-1-ium benzoate (PubChem CID 67583937) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1,2,3,4-tetramethylimidazolidin-1-ium benzoate.

Molecular Properties

Compound Name1,2,3,4-tetramethylimidazolidin-1-ium benzoate
PubChem CID67583937
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1,2,3,4-tetramethylimidazolidin-1-ium benzoate
SMILESCC1C[NH+](C)C(C)N1C.O=C([O-])c1ccccc1
InChIInChI=1S/C7H16N2.C7H6O2/c1-6-5-8(3)7(2)9(6)4;8-7(9)6-4-2-1-3-5-6/h6-7H,5H2,1-4H3;1-5H,(H,8,9)
InChIKeyMYOLSGWWXMUVQI-UHFFFAOYSA-N
XLogP-0.77
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Piperazinium benzoate
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Pyrrolidinium benzoate
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4-Methylbenzoate;triethylazanium
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Phthalic acid;1,2,3,4-tetramethylimidazolidine
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[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate
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[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl] benzoate
CID 163925783
[[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate
CID 170283888
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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetramethylimidazolidin-1-ium benzoate?
The IUPAC name of 1,2,3,4-tetramethylimidazolidin-1-ium benzoate (CID 67583937) is 1,2,3,4-tetramethylimidazolidin-1-ium benzoate.
What is the SMILES notation for 1,2,3,4-tetramethylimidazolidin-1-ium benzoate?
The canonical SMILES for 1,2,3,4-tetramethylimidazolidin-1-ium benzoate is CC1C[NH+](C)C(C)N1C.O=C([O-])c1ccccc1.
What is the InChIKey of 1,2,3,4-tetramethylimidazolidin-1-ium benzoate?
The InChIKey is MYOLSGWWXMUVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2.C7H6O2/c1-6-5-8(3)7(2)9(6)4;8-7(9)6-4-2-1-3-5-6/h6-7H,5H2,1-4H3;1-5H,(H,8,9).
What are the key properties of 1,2,3,4-tetramethylimidazolidin-1-ium benzoate?
1,2,3,4-tetramethylimidazolidin-1-ium benzoate has a molecular weight of 250.34 g/mol, XLogP of -0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetramethylimidazolidin-1-ium benzoate is sourced from PubChem (CID 67583937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).