1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide

C19H17N3O2 — CID 75424631

IUPAC1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide
SMILESO=C(Nc1cc(CCc2ccccc2)ccn1)c1cccc[n+]1[O-]
InChIInChI=1S/C19H17N3O2/c23-19(17-8-4-5-13-22(17)24)21-18-14-16(11-12-20-18)10-9-15-6-2-1-3-7-15/h1-8,11-14H,9-10H2,(H,20,21,23)
InChIKeyJXVQIFWYCAKODT-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.75
Rot. Bonds5

About 1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide

1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide (PubChem CID 75424631) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide
PubChem CID75424631
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide
SMILESO=C(Nc1cc(CCc2ccccc2)ccn1)c1cccc[n+]1[O-]
InChIInChI=1S/C19H17N3O2/c23-19(17-8-4-5-13-22(17)24)21-18-14-16(11-12-20-18)10-9-15-6-2-1-3-7-15/h1-8,11-14H,9-10H2,(H,20,21,23)
InChIKeyJXVQIFWYCAKODT-UHFFFAOYSA-N
XLogP2.75
TPSA68.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide?
The IUPAC name of 1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide (CID 75424631) is 1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide is O=C(Nc1cc(CCc2ccccc2)ccn1)c1cccc[n+]1[O-].
What is the InChIKey of 1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide?
The InChIKey is JXVQIFWYCAKODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-19(17-8-4-5-13-22(17)24)21-18-14-16(11-12-20-18)10-9-15-6-2-1-3-7-15/h1-8,11-14H,9-10H2,(H,20,21,23).
What are the key properties of 1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide?
1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[4-(2-phenylethyl)-2-pyridinyl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 75424631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).