11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid

C20H29N2O2+ — CID 122675072

IUPAC11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid
SMILESO=C(O)CCCCCCCCCC[n+]1ccn(-c2ccccc2)c1
InChIInChI=1S/C20H28N2O2/c23-20(24)14-10-5-3-1-2-4-6-11-15-21-16-17-22(18-21)19-12-8-7-9-13-19/h7-9,12-13,16-18H,1-6,10-11,14-15H2/p+1
InChIKeyTVBWZHVHTFYAIR-UHFFFAOYSA-O
MW329.46 g/mol
LogP4.36
Rot. Bonds12

About 11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid

11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid (PubChem CID 122675072) has the molecular formula C20H29N2O2+ and a molecular weight of 329.46 g/mol. Its IUPAC name is 11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid.

Molecular Properties

Compound Name11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid
PubChem CID122675072
Molecular FormulaC20H29N2O2+
Molecular Weight329.46 g/mol
Exact Mass329.22
IUPAC Name11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid
SMILESO=C(O)CCCCCCCCCC[n+]1ccn(-c2ccccc2)c1
InChIInChI=1S/C20H28N2O2/c23-20(24)14-10-5-3-1-2-4-6-11-15-21-16-17-22(18-21)19-12-8-7-9-13-19/h7-9,12-13,16-18H,1-6,10-11,14-15H2/p+1
InChIKeyTVBWZHVHTFYAIR-UHFFFAOYSA-O
XLogP4.36
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 54.36
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

1-(10-methylundecyl)-3-phenylimidazol-1-ium
CID 87807041
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
CID 50942295
5-(3-ethenylimidazol-1-ium-1-yl)pentanoic acid
CID 122390303
1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium
CID 177499669
3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid
CID 58249738
1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium
CID 101486119
1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate
CID 139253077
6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid
CID 59445283

Frequently Asked Questions

What is the IUPAC name of 11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid?
The IUPAC name of 11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid (CID 122675072) is 11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid.
What is the SMILES notation for 11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid?
The canonical SMILES for 11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid is O=C(O)CCCCCCCCCC[n+]1ccn(-c2ccccc2)c1.
What is the InChIKey of 11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid?
The InChIKey is TVBWZHVHTFYAIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N2O2/c23-20(24)14-10-5-3-1-2-4-6-11-15-21-16-17-22(18-21)19-12-8-7-9-13-19/h7-9,12-13,16-18H,1-6,10-11,14-15H2/p+1.
What are the key properties of 11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid?
11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid has a molecular weight of 329.46 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid is sourced from PubChem (CID 122675072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).