ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide

C18H21BrN2O3 — CID 86642209

IUPACethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide
SMILESCCOC(=O)C(=O)C(CCc1ccccc1)[n+]1ccccc1N.[Br-]
InChIInChI=1S/C18H20N2O3.BrH/c1-2-23-18(22)17(21)15(20-13-7-6-10-16(20)19)12-11-14-8-4-3-5-9-14;/h3-10,13,15,19H,2,11-12H2,1H3;1H
InChIKeyKNTGKAZNXOVGJO-UHFFFAOYSA-N
MW393.28 g/mol
LogP-1.13
Rot. Bonds7

About ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide

ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide (PubChem CID 86642209) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide.

Molecular Properties

Compound Nameethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide
PubChem CID86642209
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Nameethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide
SMILESCCOC(=O)C(=O)C(CCc1ccccc1)[n+]1ccccc1N.[Br-]
InChIInChI=1S/C18H20N2O3.BrH/c1-2-23-18(22)17(21)15(20-13-7-6-10-16(20)19)12-11-14-8-4-3-5-9-14;/h3-10,13,15,19H,2,11-12H2,1H3;1H
InChIKeyKNTGKAZNXOVGJO-UHFFFAOYSA-N
XLogP-1.13
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide?
The IUPAC name of ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide (CID 86642209) is ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide.
What is the SMILES notation for ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide?
The canonical SMILES for ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide is CCOC(=O)C(=O)C(CCc1ccccc1)[n+]1ccccc1N.[Br-].
What is the InChIKey of ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide?
The InChIKey is KNTGKAZNXOVGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.BrH/c1-2-23-18(22)17(21)15(20-13-7-6-10-16(20)19)12-11-14-8-4-3-5-9-14;/h3-10,13,15,19H,2,11-12H2,1H3;1H.
What are the key properties of ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide?
ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide has a molecular weight of 393.28 g/mol, XLogP of -1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxo-5-phenylpentanoate bromide is sourced from PubChem (CID 86642209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).