1,3-dihexylimidazol-1-ium-2-carboxylic acid

C16H29N2O2+ — CID 142550559

IUPAC1,3-dihexylimidazol-1-ium-2-carboxylic acid
SMILESCCCCCCn1cc[n+](CCCCCC)c1C(=O)O
InChIInChI=1S/C16H28N2O2/c1-3-5-7-9-11-17-13-14-18(15(17)16(19)20)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3/p+1
InChIKeyMMLGJZOBJJVGQB-UHFFFAOYSA-O
MW281.42 g/mol
LogP3.63
Rot. Bonds11

About 1,3-dihexylimidazol-1-ium-2-carboxylic acid

1,3-dihexylimidazol-1-ium-2-carboxylic acid (PubChem CID 142550559) has the molecular formula C16H29N2O2+ and a molecular weight of 281.42 g/mol. Its IUPAC name is 1,3-dihexylimidazol-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1,3-dihexylimidazol-1-ium-2-carboxylic acid
PubChem CID142550559
Molecular FormulaC16H29N2O2+
Molecular Weight281.42 g/mol
Exact Mass281.22
IUPAC Name1,3-dihexylimidazol-1-ium-2-carboxylic acid
SMILESCCCCCCn1cc[n+](CCCCCC)c1C(=O)O
InChIInChI=1S/C16H28N2O2/c1-3-5-7-9-11-17-13-14-18(15(17)16(19)20)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3/p+1
InChIKeyMMLGJZOBJJVGQB-UHFFFAOYSA-O
XLogP3.63
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.63
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

1,3-dibutylimidazol-1-ium-2-carboxylic acid
CID 58307877
1,3-didodecylimidazol-1-ium-2-carboxylate
CID 142550600
1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide
CID 146551973
1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium
CID 90751496
1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
CID 91388289
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
CID 91510858
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512

Frequently Asked Questions

What is the IUPAC name of 1,3-dihexylimidazol-1-ium-2-carboxylic acid?
The IUPAC name of 1,3-dihexylimidazol-1-ium-2-carboxylic acid (CID 142550559) is 1,3-dihexylimidazol-1-ium-2-carboxylic acid.
What is the SMILES notation for 1,3-dihexylimidazol-1-ium-2-carboxylic acid?
The canonical SMILES for 1,3-dihexylimidazol-1-ium-2-carboxylic acid is CCCCCCn1cc[n+](CCCCCC)c1C(=O)O.
What is the InChIKey of 1,3-dihexylimidazol-1-ium-2-carboxylic acid?
The InChIKey is MMLGJZOBJJVGQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28N2O2/c1-3-5-7-9-11-17-13-14-18(15(17)16(19)20)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3/p+1.
What are the key properties of 1,3-dihexylimidazol-1-ium-2-carboxylic acid?
1,3-dihexylimidazol-1-ium-2-carboxylic acid has a molecular weight of 281.42 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexylimidazol-1-ium-2-carboxylic acid is sourced from PubChem (CID 142550559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).