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

C26H23BrN2O2 — CID 162652554

IUPACN-(1-benzylpyridin-1-ium-4-yl)-4-phenylmethoxybenzamide bromide
SMILESO=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H22N2O2.BrH/c29-26(23-11-13-25(14-12-23)30-20-22-9-5-2-6-10-22)27-24-15-17-28(18-16-24)19-21-7-3-1-4-8-21;/h1-18H,19-20H2;1H
InChIKeyLLNGTEJPFLHTRC-UHFFFAOYSA-N
MW475.39 g/mol
LogP1.86
Rot. Bonds7

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

N-(1-benzylpyridin-1-ium-4-yl)-4-phenylmethoxybenzamide bromide (PubChem CID 162652554) has the molecular formula C26H23BrN2O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is N-(1-benzylpyridin-1-ium-4-yl)-4-phenylmethoxybenzamide bromide.

Molecular Properties

Compound NameN-(1-benzylpyridin-1-ium-4-yl)-4-phenylmethoxybenzamide bromide
PubChem CID162652554
Molecular FormulaC26H23BrN2O2
Molecular Weight475.39 g/mol
Exact Mass474.09
IUPAC NameN-(1-benzylpyridin-1-ium-4-yl)-4-phenylmethoxybenzamide bromide
SMILESO=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H22N2O2.BrH/c29-26(23-11-13-25(14-12-23)30-20-22-9-5-2-6-10-22)27-24-15-17-28(18-16-24)19-21-7-3-1-4-8-21;/h1-18H,19-20H2;1H
InChIKeyLLNGTEJPFLHTRC-UHFFFAOYSA-N
XLogP1.86
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 51.86
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-phenylmethoxybenzamide bromide?
The IUPAC name of N-(1-benzylpyridin-1-ium-4-yl)-4-phenylmethoxybenzamide bromide (CID 162652554) is N-(1-benzylpyridin-1-ium-4-yl)-4-phenylmethoxybenzamide bromide.
What is the SMILES notation for N-(1-benzylpyridin-1-ium-4-yl)-4-phenylmethoxybenzamide bromide?
The canonical SMILES for N-(1-benzylpyridin-1-ium-4-yl)-4-phenylmethoxybenzamide bromide is O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1.[Br-].
What is the InChIKey of N-(1-benzylpyridin-1-ium-4-yl)-4-phenylmethoxybenzamide bromide?
The InChIKey is LLNGTEJPFLHTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2.BrH/c29-26(23-11-13-25(14-12-23)30-20-22-9-5-2-6-10-22)27-24-15-17-28(18-16-24)19-21-7-3-1-4-8-21;/h1-18H,19-20H2;1H.
What are the key properties of N-(1-benzylpyridin-1-ium-4-yl)-4-phenylmethoxybenzamide bromide?
N-(1-benzylpyridin-1-ium-4-yl)-4-phenylmethoxybenzamide bromide has a molecular weight of 475.39 g/mol, XLogP of 1.86, 7 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-phenylmethoxybenzamide bromide is sourced from PubChem (CID 162652554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).