1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid

C14H27N2O2+ — CID 156700753

IUPAC1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid
SMILESCCCCCCCCN1C=C[N+](CC)(C(=O)O)C1
InChIInChI=1S/C14H26N2O2/c1-3-5-6-7-8-9-10-15-11-12-16(4-2,13-15)14(17)18/h11-12H,3-10,13H2,1-2H3/p+1
InChIKeyQDNAAPBMNXRVJQ-UHFFFAOYSA-O
MW255.38 g/mol
LogP3.61
Rot. Bonds8

About 1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid

1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid (PubChem CID 156700753) has the molecular formula C14H27N2O2+ and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid
PubChem CID156700753
Molecular FormulaC14H27N2O2+
Molecular Weight255.38 g/mol
Exact Mass255.21
IUPAC Name1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid
SMILESCCCCCCCCN1C=C[N+](CC)(C(=O)O)C1
InChIInChI=1S/C14H26N2O2/c1-3-5-6-7-8-9-10-15-11-12-16(4-2,13-15)14(17)18/h11-12H,3-10,13H2,1-2H3/p+1
InChIKeyQDNAAPBMNXRVJQ-UHFFFAOYSA-O
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.61
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_2', 'substructure': 'N/A'}

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Related Compounds

3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid
CID 71212326
2-(3-tetradecyl-2H-imidazol-1-yl)acetic acid;hydrochloride
CID 175504488
2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid
CID 139327100
3-hexyl-2H-imidazole-1-carboxylic acid
CID 67960373
1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1-octyl-3-undecyl-2H-imidazole
CID 69389433
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578
1,3-di(nonyl)-2H-imidazole
CID 69395396

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid?
The IUPAC name of 1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid (CID 156700753) is 1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid?
The canonical SMILES for 1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid is CCCCCCCCN1C=C[N+](CC)(C(=O)O)C1.
What is the InChIKey of 1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid?
The InChIKey is QDNAAPBMNXRVJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H26N2O2/c1-3-5-6-7-8-9-10-15-11-12-16(4-2,13-15)14(17)18/h11-12H,3-10,13H2,1-2H3/p+1.
What are the key properties of 1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid?
1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid has a molecular weight of 255.38 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid is sourced from PubChem (CID 156700753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).