N-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide

C24H20BrFN2O2 — CID 162649414

IUPACN-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide
SMILESCOc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4F)cc3)ccc2c1.[Br-]
InChIInChI=1S/C24H19FN2O2.BrH/c1-29-22-9-8-17-14-19(7-6-18(17)15-22)24(28)26-21-10-12-27(13-11-21)16-20-4-2-3-5-23(20)25;/h2-15H,16H2,1H3;1H
InChIKeyYQLUGEZLABBDEV-UHFFFAOYSA-N
MW467.34 g/mol
LogP1.58
Rot. Bonds5

About N-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide

N-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide (PubChem CID 162649414) has the molecular formula C24H20BrFN2O2 and a molecular weight of 467.34 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide
PubChem CID162649414
Molecular FormulaC24H20BrFN2O2
Molecular Weight467.34 g/mol
Exact Mass466.07
IUPAC NameN-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide
SMILESCOc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4F)cc3)ccc2c1.[Br-]
InChIInChI=1S/C24H19FN2O2.BrH/c1-29-22-9-8-17-14-19(7-6-18(17)15-22)24(28)26-21-10-12-27(13-11-21)16-20-4-2-3-5-23(20)25;/h2-15H,16H2,1H3;1H
InChIKeyYQLUGEZLABBDEV-UHFFFAOYSA-N
XLogP1.58
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide (CID 162649414) is N-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide is COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4F)cc3)ccc2c1.[Br-].
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide?
The InChIKey is YQLUGEZLABBDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O2.BrH/c1-29-22-9-8-17-14-19(7-6-18(17)15-22)24(28)26-21-10-12-27(13-11-21)16-20-4-2-3-5-23(20)25;/h2-15H,16H2,1H3;1H.
What are the key properties of N-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide?
N-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide has a molecular weight of 467.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide bromide is sourced from PubChem (CID 162649414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).