1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid

C20H27N2O3+ — CID 58871734

IUPAC1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)C[n+]1cc(C(=O)O)cc2ccccc21
InChIInChI=1S/C20H26N2O3/c1-3-5-11-21(12-6-4-2)19(23)15-22-14-17(20(24)25)13-16-9-7-8-10-18(16)22/h7-10,13-14H,3-6,11-12,15H2,1-2H3/p+1
InChIKeyFTCIGMJBAOWURV-UHFFFAOYSA-O
MW343.45 g/mol
LogP3.25
Rot. Bonds9

About 1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid

1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid (PubChem CID 58871734) has the molecular formula C20H27N2O3+ and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid
PubChem CID58871734
Molecular FormulaC20H27N2O3+
Molecular Weight343.45 g/mol
Exact Mass343.20
IUPAC Name1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)C[n+]1cc(C(=O)O)cc2ccccc21
InChIInChI=1S/C20H26N2O3/c1-3-5-11-21(12-6-4-2)19(23)15-22-14-17(20(24)25)13-16-9-7-8-10-18(16)22/h7-10,13-14H,3-6,11-12,15H2,1-2H3/p+1
InChIKeyFTCIGMJBAOWURV-UHFFFAOYSA-O
XLogP3.25
TPSA61.49 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.25
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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid (CID 58871734) is 1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid is CCCCN(CCCC)C(=O)C[n+]1cc(C(=O)O)cc2ccccc21.
What is the InChIKey of 1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid?
The InChIKey is FTCIGMJBAOWURV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O3/c1-3-5-11-21(12-6-4-2)19(23)15-22-14-17(20(24)25)13-16-9-7-8-10-18(16)22/h7-10,13-14H,3-6,11-12,15H2,1-2H3/p+1.
What are the key properties of 1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid?
1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid is sourced from PubChem (CID 58871734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).