ethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate

C16H17N4O3+ — CID 139037020

IUPACethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate
SMILESCCOC(=O)C[n+]1cc(COc2cccc3cccnc23)n[nH]1
InChIInChI=1S/C16H16N4O3/c1-2-22-15(21)10-20-9-13(18-19-20)11-23-14-7-3-5-12-6-4-8-17-16(12)14/h3-9H,2,10-11H2,1H3/p+1
InChIKeyDBVFXBGXMGQMNH-UHFFFAOYSA-O
MW313.34 g/mol
LogP1.39
Rot. Bonds6

About ethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate

ethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate (PubChem CID 139037020) has the molecular formula C16H17N4O3+ and a molecular weight of 313.34 g/mol. Its IUPAC name is ethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate
PubChem CID139037020
Molecular FormulaC16H17N4O3+
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Nameethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate
SMILESCCOC(=O)C[n+]1cc(COc2cccc3cccnc23)n[nH]1
InChIInChI=1S/C16H16N4O3/c1-2-22-15(21)10-20-9-13(18-19-20)11-23-14-7-3-5-12-6-4-8-17-16(12)14/h3-9H,2,10-11H2,1H3/p+1
InChIKeyDBVFXBGXMGQMNH-UHFFFAOYSA-O
XLogP1.39
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 2-quinolin-8-yloxyacetate
CID 71408852
[(1-amino-2-quinolin-8-yloxyethylidene)amino] ethyl carbonate
CID 71320098
[6-(quinolin-8-yloxymethyl)-2-pyridinyl]methanamine
CID 106908172
6-(quinolin-8-yloxymethyl)pyridine-2-carboxylic acid
CID 106903275
ethyl 2-quinolin-8-ylacetate
CID 52562898
2-quinolin-8-yloxyacetate
CID 6950984
(2-ethoxy-2-oxoethyl) quinoline-8-carboxylate
CID 156784180
2-methoxyethyl 2-quinolin-8-yloxyacetate
CID 71408859
ethyl 2-[[2-[[5-(quinolin-8-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 3189402
[(1-amino-2-quinolin-8-yloxyethylidene)amino] 2-methoxyacetate
CID 71320086
2-quinolin-8-yloxybutanamide
CID 62901439
ethyl 2-quinolin-8-ylsulfanylacetate
CID 975565

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate (CID 139037020) is ethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate is CCOC(=O)C[n+]1cc(COc2cccc3cccnc23)n[nH]1.
What is the InChIKey of ethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate?
The InChIKey is DBVFXBGXMGQMNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N4O3/c1-2-22-15(21)10-20-9-13(18-19-20)11-23-14-7-3-5-12-6-4-8-17-16(12)14/h3-9H,2,10-11H2,1H3/p+1.
What are the key properties of ethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate?
ethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate has a molecular weight of 313.34 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(quinolin-8-yloxymethyl)-2H-triazol-1-ium-1-yl]acetate is sourced from PubChem (CID 139037020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).