2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate

C16H18N2O4 — CID 175820447

IUPAC2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate
SMILESC=Cc1ccc(C[n+]2ccn(CC(=O)O)c2)cc1.CC(=O)[O-]
InChIInChI=1S/C14H14N2O2.C2H4O2/c1-2-12-3-5-13(6-4-12)9-15-7-8-16(11-15)10-14(17)18;1-2(3)4/h2-8,11H,1,9-10H2;1H3,(H,3,4)
InChIKeyLNQOKXATMIZWFT-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.31
Rot. Bonds5

About 2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate

2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate (PubChem CID 175820447) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate.

Molecular Properties

Compound Name2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate
PubChem CID175820447
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate
SMILESC=Cc1ccc(C[n+]2ccn(CC(=O)O)c2)cc1.CC(=O)[O-]
InChIInChI=1S/C14H14N2O2.C2H4O2/c1-2-12-3-5-13(6-4-12)9-15-7-8-16(11-15)10-14(17)18;1-2(3)4/h2-8,11H,1,9-10H2;1H3,(H,3,4)
InChIKeyLNQOKXATMIZWFT-UHFFFAOYSA-N
XLogP0.31
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[6-[[3-(carboxymethyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)
CID 25146630
bis(1-[(4-ethenylphenyl)methyl]pyridin-1-ium);sulfate
CID 175854868
2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 46914812
1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
CID 139081696
2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide
CID 162515239
2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)
CID 25146632
1-(4-ethenylphenyl)propan-2-one
CID 70398942
1-benzyl-3-propylimidazol-1-ium
CID 87808190
1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium
CID 101492137
CID 175946212
CID 175946212
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate?
The IUPAC name of 2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate (CID 175820447) is 2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate.
What is the SMILES notation for 2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate?
The canonical SMILES for 2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate is C=Cc1ccc(C[n+]2ccn(CC(=O)O)c2)cc1.CC(=O)[O-].
What is the InChIKey of 2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate?
The InChIKey is LNQOKXATMIZWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2.C2H4O2/c1-2-12-3-5-13(6-4-12)9-15-7-8-16(11-15)10-14(17)18;1-2(3)4/h2-8,11H,1,9-10H2;1H3,(H,3,4).
What are the key properties of 2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate?
2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate has a molecular weight of 302.33 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethenylphenyl)methyl]imidazol-3-ium-1-yl]acetic acid acetate is sourced from PubChem (CID 175820447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).