ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate

C14H16NO3+ — CID 162778724

IUPACethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate
SMILESCCOC(=O)C[n+]1cccc2cc(CO)ccc21
InChIInChI=1S/C14H16NO3/c1-2-18-14(17)9-15-7-3-4-12-8-11(10-16)5-6-13(12)15/h3-8,16H,2,9-10H2,1H3/q+1
InChIKeyGOFLWWRYCQTJQZ-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.18
Rot. Bonds4

About ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate

ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate (PubChem CID 162778724) has the molecular formula C14H16NO3+ and a molecular weight of 246.29 g/mol. Its IUPAC name is ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate
PubChem CID162778724
Molecular FormulaC14H16NO3+
Molecular Weight246.29 g/mol
Exact Mass246.11
IUPAC Nameethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate
SMILESCCOC(=O)C[n+]1cccc2cc(CO)ccc21
InChIInChI=1S/C14H16NO3/c1-2-18-14(17)9-15-7-3-4-12-8-11(10-16)5-6-13(12)15/h3-8,16H,2,9-10H2,1H3/q+1
InChIKeyGOFLWWRYCQTJQZ-UHFFFAOYSA-N
XLogP1.18
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate
CID 12687184
1-(3-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone
CID 4206680
ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate
CID 59682242
1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958166
ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate
CID 141464224
1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958290
ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate
CID 170796017
ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate
CID 4560212
ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate
CID 15105600
ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate
CID 135484195
ethyl 2-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]acetate
CID 63311718
ethyl 4-(quinolin-1-ium-1-ylmethyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741981

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate?
The IUPAC name of ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate (CID 162778724) is ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate is CCOC(=O)C[n+]1cccc2cc(CO)ccc21.
What is the InChIKey of ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate?
The InChIKey is GOFLWWRYCQTJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO3/c1-2-18-14(17)9-15-7-3-4-12-8-11(10-16)5-6-13(12)15/h3-8,16H,2,9-10H2,1H3/q+1.
What are the key properties of ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate?
ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate has a molecular weight of 246.29 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate is sourced from PubChem (CID 162778724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).