1,2,3-trimethylimidazolidin-1-ium benzoate

C13H20N2O2 — CID 67582703

IUPAC1,2,3-trimethylimidazolidin-1-ium benzoate
SMILESCC1N(C)CC[NH+]1C.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C6H14N2/c8-7(9)6-4-2-1-3-5-6;1-6-7(2)4-5-8(6)3/h1-5H,(H,8,9);6H,4-5H2,1-3H3
InChIKeyMPIVPNHVRRHKLL-UHFFFAOYSA-N
MW236.32 g/mol
LogP-1.16
Rot. Bonds1

About 1,2,3-trimethylimidazolidin-1-ium benzoate

1,2,3-trimethylimidazolidin-1-ium benzoate (PubChem CID 67582703) has the molecular formula C13H20N2O2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 1,2,3-trimethylimidazolidin-1-ium benzoate.

Molecular Properties

Compound Name1,2,3-trimethylimidazolidin-1-ium benzoate
PubChem CID67582703
Molecular FormulaC13H20N2O2
Molecular Weight236.32 g/mol
Exact Mass236.15
IUPAC Name1,2,3-trimethylimidazolidin-1-ium benzoate
SMILESCC1N(C)CC[NH+]1C.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C6H14N2/c8-7(9)6-4-2-1-3-5-6;1-6-7(2)4-5-8(6)3/h1-5H,(H,8,9);6H,4-5H2,1-3H3
InChIKeyMPIVPNHVRRHKLL-UHFFFAOYSA-N
XLogP-1.16
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tetraethylammonium benzoate
CID 85637
1,3-Propanediamine, N1,N1-dimethyl-, benzoate (1:1)
CID 162786641
Trimethylammonium benzoate
CID 21902850
Diethylammoniumbenzoat
CID 21902959
Benzoic acid--N,N-diethylethanamine (1/1)
CID 21903624
Triethylmethylammonium benzoate
CID 66629606
n-Butyl ammonium benzoate
CID 66896600
Piperazinium benzoate
CID 69594119
Triethylammonium terephthalate
CID 70273436
Pyrrolidinium benzoate
CID 70505146
Diethylenetriamine dihdrophthalate
CID 74765934
4-Methylbenzoate;triethylazanium
CID 134872103

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethylimidazolidin-1-ium benzoate?
The IUPAC name of 1,2,3-trimethylimidazolidin-1-ium benzoate (CID 67582703) is 1,2,3-trimethylimidazolidin-1-ium benzoate.
What is the SMILES notation for 1,2,3-trimethylimidazolidin-1-ium benzoate?
The canonical SMILES for 1,2,3-trimethylimidazolidin-1-ium benzoate is CC1N(C)CC[NH+]1C.O=C([O-])c1ccccc1.
What is the InChIKey of 1,2,3-trimethylimidazolidin-1-ium benzoate?
The InChIKey is MPIVPNHVRRHKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H14N2/c8-7(9)6-4-2-1-3-5-6;1-6-7(2)4-5-8(6)3/h1-5H,(H,8,9);6H,4-5H2,1-3H3.
What are the key properties of 1,2,3-trimethylimidazolidin-1-ium benzoate?
1,2,3-trimethylimidazolidin-1-ium benzoate has a molecular weight of 236.32 g/mol, XLogP of -1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethylimidazolidin-1-ium benzoate is sourced from PubChem (CID 67582703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).