1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride

C24H33ClN2O3 — CID 171376258

IUPAC1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride
SMILESCCCCCCCCCCOC(=O)C[n+]1cccc(/C([O-])=N/c2ccccc2)c1.Cl
InChIInChI=1S/C24H32N2O3.ClH/c1-2-3-4-5-6-7-8-12-18-29-23(27)20-26-17-13-14-21(19-26)24(28)25-22-15-10-9-11-16-22;/h9-11,13-17,19H,2-8,12,18,20H2,1H3;1H
InChIKeyGUGGWUSJIBBGTI-UHFFFAOYSA-N
MW432.99 g/mol
LogP4.52
Rot. Bonds13

About 1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride

1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride (PubChem CID 171376258) has the molecular formula C24H33ClN2O3 and a molecular weight of 432.99 g/mol. Its IUPAC name is 1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride.

Molecular Properties

Compound Name1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride
PubChem CID171376258
Molecular FormulaC24H33ClN2O3
Molecular Weight432.99 g/mol
Exact Mass432.22
IUPAC Name1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride
SMILESCCCCCCCCCCOC(=O)C[n+]1cccc(/C([O-])=N/c2ccccc2)c1.Cl
InChIInChI=1S/C24H32N2O3.ClH/c1-2-3-4-5-6-7-8-12-18-29-23(27)20-26-17-13-14-21(19-26)24(28)25-22-15-10-9-11-16-22;/h9-11,13-17,19H,2-8,12,18,20H2,1H3;1H
InChIKeyGUGGWUSJIBBGTI-UHFFFAOYSA-N
XLogP4.52
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.99
LogP ≤ 54.52
H-Bond Donors ≤ 50
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-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride?
The IUPAC name of 1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride (CID 171376258) is 1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride.
What is the SMILES notation for 1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride?
The canonical SMILES for 1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride is CCCCCCCCCCOC(=O)C[n+]1cccc(/C([O-])=N/c2ccccc2)c1.Cl.
What is the InChIKey of 1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride?
The InChIKey is GUGGWUSJIBBGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3.ClH/c1-2-3-4-5-6-7-8-12-18-29-23(27)20-26-17-13-14-21(19-26)24(28)25-22-15-10-9-11-16-22;/h9-11,13-17,19H,2-8,12,18,20H2,1H3;1H.
What are the key properties of 1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride?
1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride has a molecular weight of 432.99 g/mol, XLogP of 4.52, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-decoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride is sourced from PubChem (CID 171376258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).