2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium

C14H20N2O4 — CID 67582582

IUPAC2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium
SMILESCC1N(C)CC[NH+]1C.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C6H14N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-6-7(2)4-5-8(6)3/h1-4H,(H,9,10)(H,11,12);6H,4-5H2,1-3H3
InChIKeyBZDWPKSRTHGGAW-UHFFFAOYSA-N
MW280.32 g/mol
LogP-1.46
Rot. Bonds2

About 2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium

2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium (PubChem CID 67582582) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium.

Molecular Properties

Compound Name2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium
PubChem CID67582582
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium
SMILESCC1N(C)CC[NH+]1C.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C6H14N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-6-7(2)4-5-8(6)3/h1-4H,(H,9,10)(H,11,12);6H,4-5H2,1-3H3
InChIKeyBZDWPKSRTHGGAW-UHFFFAOYSA-N
XLogP-1.46
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 59012934
2-Imidazolinone toluate
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Diisopropylammonium hydrogen phthalate
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Frequently Asked Questions

What is the IUPAC name of 2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium?
The IUPAC name of 2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium (CID 67582582) is 2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium.
What is the SMILES notation for 2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium?
The canonical SMILES for 2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium is CC1N(C)CC[NH+]1C.O=C([O-])c1ccccc1C(=O)O.
What is the InChIKey of 2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium?
The InChIKey is BZDWPKSRTHGGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H14N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-6-7(2)4-5-8(6)3/h1-4H,(H,9,10)(H,11,12);6H,4-5H2,1-3H3.
What are the key properties of 2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium?
2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium has a molecular weight of 280.32 g/mol, XLogP of -1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxybenzoate;1,2,3-trimethylimidazolidin-1-ium is sourced from PubChem (CID 67582582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).