N-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide

C21H21BrN2O2 — CID 162650707

IUPACN-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide
SMILESCCOc1ccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1.[Br-]
InChIInChI=1S/C21H20N2O2.BrH/c1-2-25-20-10-8-18(9-11-20)21(24)22-19-12-14-23(15-13-19)16-17-6-4-3-5-7-17;/h3-15H,2,16H2,1H3;1H
InChIKeyFCSWWXDRJDLYTP-UHFFFAOYSA-N
MW413.32 g/mol
LogP0.68
Rot. Bonds6

About N-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide

N-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide (PubChem CID 162650707) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is N-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide.

Molecular Properties

Compound NameN-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide
PubChem CID162650707
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC NameN-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide
SMILESCCOc1ccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1.[Br-]
InChIInChI=1S/C21H20N2O2.BrH/c1-2-25-20-10-8-18(9-11-20)21(24)22-19-12-14-23(15-13-19)16-17-6-4-3-5-7-17;/h3-15H,2,16H2,1H3;1H
InChIKeyFCSWWXDRJDLYTP-UHFFFAOYSA-N
XLogP0.68
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 50.68
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-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide?
The IUPAC name of N-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide (CID 162650707) is N-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide.
What is the SMILES notation for N-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide?
The canonical SMILES for N-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide is CCOc1ccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1.[Br-].
What is the InChIKey of N-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide?
The InChIKey is FCSWWXDRJDLYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2.BrH/c1-2-25-20-10-8-18(9-11-20)21(24)22-19-12-14-23(15-13-19)16-17-6-4-3-5-7-17;/h3-15H,2,16H2,1H3;1H.
What are the key properties of N-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide?
N-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide has a molecular weight of 413.32 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide is sourced from PubChem (CID 162650707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).