2-(3-undecylimidazol-1-ium-1-yl)acetic acid

C16H29N2O2+ — CID 132547916

IUPAC2-(3-undecylimidazol-1-ium-1-yl)acetic acid
SMILESCCCCCCCCCCCn1cc[n+](CC(=O)O)c1
InChIInChI=1S/C16H28N2O2/c1-2-3-4-5-6-7-8-9-10-11-17-12-13-18(15-17)14-16(19)20/h12-13,15H,2-11,14H2,1H3/p+1
InChIKeyQVHFBFFGAQOUDD-UHFFFAOYSA-O
MW281.42 g/mol
LogP3.39
Rot. Bonds12

About 2-(3-undecylimidazol-1-ium-1-yl)acetic acid

2-(3-undecylimidazol-1-ium-1-yl)acetic acid (PubChem CID 132547916) has the molecular formula C16H29N2O2+ and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-(3-undecylimidazol-1-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-undecylimidazol-1-ium-1-yl)acetic acid
PubChem CID132547916
Molecular FormulaC16H29N2O2+
Molecular Weight281.42 g/mol
Exact Mass281.22
IUPAC Name2-(3-undecylimidazol-1-ium-1-yl)acetic acid
SMILESCCCCCCCCCCCn1cc[n+](CC(=O)O)c1
InChIInChI=1S/C16H28N2O2/c1-2-3-4-5-6-7-8-9-10-11-17-12-13-18(15-17)14-16(19)20/h12-13,15H,2-11,14H2,1H3/p+1
InChIKeyQVHFBFFGAQOUDD-UHFFFAOYSA-O
XLogP3.39
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid
CID 132547918
2-(3-octadecylimidazol-1-ium-1-yl)acetamide
CID 101244526
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-propyl-3-undecylimidazol-1-ium
CID 87807956
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-dioctylimidazol-1-ium bromide
CID 141246153

Frequently Asked Questions

What is the IUPAC name of 2-(3-undecylimidazol-1-ium-1-yl)acetic acid?
The IUPAC name of 2-(3-undecylimidazol-1-ium-1-yl)acetic acid (CID 132547916) is 2-(3-undecylimidazol-1-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(3-undecylimidazol-1-ium-1-yl)acetic acid?
The canonical SMILES for 2-(3-undecylimidazol-1-ium-1-yl)acetic acid is CCCCCCCCCCCn1cc[n+](CC(=O)O)c1.
What is the InChIKey of 2-(3-undecylimidazol-1-ium-1-yl)acetic acid?
The InChIKey is QVHFBFFGAQOUDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28N2O2/c1-2-3-4-5-6-7-8-9-10-11-17-12-13-18(15-17)14-16(19)20/h12-13,15H,2-11,14H2,1H3/p+1.
What are the key properties of 2-(3-undecylimidazol-1-ium-1-yl)acetic acid?
2-(3-undecylimidazol-1-ium-1-yl)acetic acid has a molecular weight of 281.42 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-undecylimidazol-1-ium-1-yl)acetic acid is sourced from PubChem (CID 132547916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).