1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride

C14H21ClN2O3 — CID 170842551

IUPAC1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])c1ccc[n+](CC(=O)OCCCCCC)c1
InChIInChI=1S/C14H20N2O3.ClH/c1-2-3-4-5-9-19-13(17)11-16-8-6-7-12(10-16)14(15)18;/h6-8,10H,2-5,9,11H2,1H3,(H-,15,18);1H
InChIKeyMQGRJVJXAGVOIU-UHFFFAOYSA-N
MW300.79 g/mol
LogP1.21
Rot. Bonds8

About 1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride

1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride (PubChem CID 170842551) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride.

Molecular Properties

Compound Name1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride
PubChem CID170842551
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])c1ccc[n+](CC(=O)OCCCCCC)c1
InChIInChI=1S/C14H20N2O3.ClH/c1-2-3-4-5-9-19-13(17)11-16-8-6-7-12(10-16)14(15)18;/h6-8,10H,2-5,9,11H2,1H3,(H-,15,18);1H
InChIKeyMQGRJVJXAGVOIU-UHFFFAOYSA-N
XLogP1.21
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride?
The IUPAC name of 1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride (CID 170842551) is 1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride.
What is the SMILES notation for 1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride?
The canonical SMILES for 1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride is Cl.[H]/N=C(\[O-])c1ccc[n+](CC(=O)OCCCCCC)c1.
What is the InChIKey of 1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride?
The InChIKey is MQGRJVJXAGVOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.ClH/c1-2-3-4-5-9-19-13(17)11-16-8-6-7-12(10-16)14(15)18;/h6-8,10H,2-5,9,11H2,1H3,(H-,15,18);1H.
What are the key properties of 1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride?
1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexoxy-2-oxoethyl)pyridin-1-ium-3-carboximidate;hydrochloride is sourced from PubChem (CID 170842551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).