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

C12H21N2O2+ — CID 58307877

IUPAC1,3-dibutylimidazol-1-ium-2-carboxylic acid
SMILESCCCCn1cc[n+](CCCC)c1C(=O)O
InChIInChI=1S/C12H20N2O2/c1-3-5-7-13-9-10-14(8-6-4-2)11(13)12(15)16/h9-10H,3-8H2,1-2H3/p+1
InChIKeyCVXYZXQQPQOERC-UHFFFAOYSA-O
MW225.31 g/mol
LogP2.07
Rot. Bonds7

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

1,3-dibutylimidazol-1-ium-2-carboxylic acid (PubChem CID 58307877) has the molecular formula C12H21N2O2+ and a molecular weight of 225.31 g/mol. Its IUPAC name is 1,3-dibutylimidazol-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1,3-dibutylimidazol-1-ium-2-carboxylic acid
PubChem CID58307877
Molecular FormulaC12H21N2O2+
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Name1,3-dibutylimidazol-1-ium-2-carboxylic acid
SMILESCCCCn1cc[n+](CCCC)c1C(=O)O
InChIInChI=1S/C12H20N2O2/c1-3-5-7-13-9-10-14(8-6-4-2)11(13)12(15)16/h9-10H,3-8H2,1-2H3/p+1
InChIKeyCVXYZXQQPQOERC-UHFFFAOYSA-O
XLogP2.07
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihexylimidazol-1-ium-2-carboxylic acid
CID 142550559
1-butyl-3-methylimidazol-3-ium-2-carboxylic acid
CID 11954670
1,3-didodecylimidazol-1-ium-2-carboxylate
CID 142550600
1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide
CID 146551973
1,2,3-tributylimidazol-1-ium
CID 87809363
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

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutylimidazol-1-ium-2-carboxylic acid?
The IUPAC name of 1,3-dibutylimidazol-1-ium-2-carboxylic acid (CID 58307877) is 1,3-dibutylimidazol-1-ium-2-carboxylic acid.
What is the SMILES notation for 1,3-dibutylimidazol-1-ium-2-carboxylic acid?
The canonical SMILES for 1,3-dibutylimidazol-1-ium-2-carboxylic acid is CCCCn1cc[n+](CCCC)c1C(=O)O.
What is the InChIKey of 1,3-dibutylimidazol-1-ium-2-carboxylic acid?
The InChIKey is CVXYZXQQPQOERC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2O2/c1-3-5-7-13-9-10-14(8-6-4-2)11(13)12(15)16/h9-10H,3-8H2,1-2H3/p+1.
What are the key properties of 1,3-dibutylimidazol-1-ium-2-carboxylic acid?
1,3-dibutylimidazol-1-ium-2-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutylimidazol-1-ium-2-carboxylic acid is sourced from PubChem (CID 58307877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).