N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide

C20H18N2O2 — CID 75363644

IUPACN-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide
SMILESCN(Cc1ccc(-c2ccccc2)cc1)C(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C20H18N2O2/c1-21(20(23)19-9-5-6-14-22(19)24)15-16-10-12-18(13-11-16)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyOTDZPQHYKLJFPE-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.26
Rot. Bonds4

About N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide

N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide (PubChem CID 75363644) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide
PubChem CID75363644
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC NameN-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide
SMILESCN(Cc1ccc(-c2ccccc2)cc1)C(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C20H18N2O2/c1-21(20(23)19-9-5-6-14-22(19)24)15-16-10-12-18(13-11-16)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyOTDZPQHYKLJFPE-UHFFFAOYSA-N
XLogP3.26
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide?
The IUPAC name of N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide (CID 75363644) is N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide?
The canonical SMILES for N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide is CN(Cc1ccc(-c2ccccc2)cc1)C(=O)c1cccc[n+]1[O-].
What is the InChIKey of N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide?
The InChIKey is OTDZPQHYKLJFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-21(20(23)19-9-5-6-14-22(19)24)15-16-10-12-18(13-11-16)17-7-3-2-4-8-17/h2-14H,15H2,1H3.
What are the key properties of N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide?
N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 75363644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).