2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid

C13H25N2O2+ — CID 139327100

IUPAC2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid
SMILESCCCCN1C=C[N+](CCCC)(CC(=O)O)C1
InChIInChI=1S/C13H24N2O2/c1-3-5-7-14-8-10-15(12-14,9-6-4-2)11-13(16)17/h8,10H,3-7,9,11-12H2,1-2H3/p+1
InChIKeyABXBHUHBOUUYKV-UHFFFAOYSA-O
MW241.35 g/mol
LogP2.23
Rot. Bonds8

About 2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid

2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid (PubChem CID 139327100) has the molecular formula C13H25N2O2+ and a molecular weight of 241.35 g/mol. Its IUPAC name is 2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid
PubChem CID139327100
Molecular FormulaC13H25N2O2+
Molecular Weight241.35 g/mol
Exact Mass241.19
IUPAC Name2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid
SMILESCCCCN1C=C[N+](CCCC)(CC(=O)O)C1
InChIInChI=1S/C13H24N2O2/c1-3-5-7-14-8-10-15(12-14,9-6-4-2)11-13(16)17/h8,10H,3-7,9,11-12H2,1-2H3/p+1
InChIKeyABXBHUHBOUUYKV-UHFFFAOYSA-O
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid
CID 156700753
N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate
CID 141096076
acetic acid;1,3-dibutyl-2H-imidazole
CID 174955065
1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium
CID 150338618
1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide
CID 159090205
3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid
CID 71212326
1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium
CID 175091850
acetic acid;1-butyl-3-ethyl-2H-imidazole
CID 175549883
2-(1-hexyl-3-methyl-2H-imidazol-1-ium-1-yl)ethanol
CID 175401521
1-butyl-3-methyl-2H-imidazole;tetrakis(carbonofluoridic acid)
CID 175410531
2-(3-tetradecyl-2H-imidazol-1-yl)acetic acid;hydrochloride
CID 175504488
3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium
CID 174970705

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid?
The IUPAC name of 2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid (CID 139327100) is 2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid?
The canonical SMILES for 2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid is CCCCN1C=C[N+](CCCC)(CC(=O)O)C1.
What is the InChIKey of 2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid?
The InChIKey is ABXBHUHBOUUYKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24N2O2/c1-3-5-7-14-8-10-15(12-14,9-6-4-2)11-13(16)17/h8,10H,3-7,9,11-12H2,1-2H3/p+1.
What are the key properties of 2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid?
2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid has a molecular weight of 241.35 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid is sourced from PubChem (CID 139327100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).