2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium

C15H22N2O4 — CID 57370426

IUPAC2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium
SMILESCC1C[NH+](C)C(C)N1C.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C7H16N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-6-5-8(3)7(2)9(6)4/h1-4H,(H,9,10)(H,11,12);6-7H,5H2,1-4H3
InChIKeySJNBSCSARPOURM-UHFFFAOYSA-N
MW294.35 g/mol
LogP-1.07
Rot. Bonds2

About 2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium

2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium (PubChem CID 57370426) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium.

Molecular Properties

Compound Name2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium
PubChem CID57370426
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium
SMILESCC1C[NH+](C)C(C)N1C.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C7H16N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-6-5-8(3)7(2)9(6)4/h1-4H,(H,9,10)(H,11,12);6-7H,5H2,1-4H3
InChIKeySJNBSCSARPOURM-UHFFFAOYSA-N
XLogP-1.07
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium?
The IUPAC name of 2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium (CID 57370426) is 2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium.
What is the SMILES notation for 2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium?
The canonical SMILES for 2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium is CC1C[NH+](C)C(C)N1C.O=C([O-])c1ccccc1C(=O)O.
What is the InChIKey of 2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium?
The InChIKey is SJNBSCSARPOURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C7H16N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-6-5-8(3)7(2)9(6)4/h1-4H,(H,9,10)(H,11,12);6-7H,5H2,1-4H3.
What are the key properties of 2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium?
2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium has a molecular weight of 294.35 g/mol, XLogP of -1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxybenzoate;1,2,3,4-tetramethylimidazolidin-1-ium is sourced from PubChem (CID 57370426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).