[2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C20H28N2O4 — CID 2411143

IUPAC[2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1cc[n+]([O-])cc1
InChIInChI=1S/C20H28N2O4/c23-19(15-26-20(24)16-11-13-21(25)14-12-16)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11-14,17-18H,1-10,15H2
InChIKeyAJLRKNVJGZQYEE-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.97
Rot. Bonds5

About [2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2411143) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is [2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2411143
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name[2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1cc[n+]([O-])cc1
InChIInChI=1S/C20H28N2O4/c23-19(15-26-20(24)16-11-13-21(25)14-12-16)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11-14,17-18H,1-10,15H2
InChIKeyAJLRKNVJGZQYEE-UHFFFAOYSA-N
XLogP2.97
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate
CID 2388025
[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2387598
[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4544453
[2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 55310534
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 23768227
[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3279800
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889742
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
CID 42978566
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 7043290

Frequently Asked Questions

What is the IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2411143) is [2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is AJLRKNVJGZQYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c23-19(15-26-20(24)16-11-13-21(25)14-12-16)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11-14,17-18H,1-10,15H2.
What are the key properties of [2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2411143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).