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

C22H41N2O2+ — CID 132547918

IUPAC2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCCn1cc[n+](CC(=O)O)c1
InChIInChI=1S/C22H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-24(21-23)20-22(25)26/h18-19,21H,2-17,20H2,1H3/p+1
InChIKeyOVSZUZQWIGOPNP-UHFFFAOYSA-O
MW365.58 g/mol
LogP5.73
Rot. Bonds18

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

2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid (PubChem CID 132547918) has the molecular formula C22H41N2O2+ and a molecular weight of 365.58 g/mol. Its IUPAC name is 2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid
PubChem CID132547918
Molecular FormulaC22H41N2O2+
Molecular Weight365.58 g/mol
Exact Mass365.32
IUPAC Name2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCCn1cc[n+](CC(=O)O)c1
InChIInChI=1S/C22H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-24(21-23)20-22(25)26/h18-19,21H,2-17,20H2,1H3/p+1
InChIKeyOVSZUZQWIGOPNP-UHFFFAOYSA-O
XLogP5.73
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.58
LogP ≤ 55.73
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-undecylimidazol-1-ium-1-yl)acetic acid
CID 132547916
2-(3-octadecylimidazol-1-ium-1-yl)acetamide
CID 101244526
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-propyl-3-undecylimidazol-1-ium
CID 87807956
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000

Frequently Asked Questions

What is the IUPAC name of 2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid?
The IUPAC name of 2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid (CID 132547918) is 2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid?
The canonical SMILES for 2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid is CCCCCCCCCCCCCCCCCn1cc[n+](CC(=O)O)c1.
What is the InChIKey of 2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid?
The InChIKey is OVSZUZQWIGOPNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-24(21-23)20-22(25)26/h18-19,21H,2-17,20H2,1H3/p+1.
What are the key properties of 2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid?
2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid has a molecular weight of 365.58 g/mol, XLogP of 5.73, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid is sourced from PubChem (CID 132547918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).