phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide

C19H16BrNO — CID 10736817

IUPACphenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide
SMILESO=C(c1ccccc1)c1ccc(C[n+]2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H16NO.BrH/c21-19(17-7-3-1-4-8-17)18-11-9-16(10-12-18)15-20-13-5-2-6-14-20;/h1-14H,15H2;1H/q+1;/p-1
InChIKeyRJVZVOBINMXCGC-UHFFFAOYSA-M
MW354.25 g/mol
LogP0.26
Rot. Bonds4

About phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide

phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide (PubChem CID 10736817) has the molecular formula C19H16BrNO and a molecular weight of 354.25 g/mol. Its IUPAC name is phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide.

Molecular Properties

Compound Namephenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide
PubChem CID10736817
Molecular FormulaC19H16BrNO
Molecular Weight354.25 g/mol
Exact Mass353.04
IUPAC Namephenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide
SMILESO=C(c1ccccc1)c1ccc(C[n+]2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H16NO.BrH/c21-19(17-7-3-1-4-8-17)18-11-9-16(10-12-18)15-20-13-5-2-6-14-20;/h1-14H,15H2;1H/q+1;/p-1
InChIKeyRJVZVOBINMXCGC-UHFFFAOYSA-M
XLogP0.26
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide?
The IUPAC name of phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide (CID 10736817) is phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide.
What is the SMILES notation for phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide?
The canonical SMILES for phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide is O=C(c1ccccc1)c1ccc(C[n+]2ccccc2)cc1.[Br-].
What is the InChIKey of phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide?
The InChIKey is RJVZVOBINMXCGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16NO.BrH/c21-19(17-7-3-1-4-8-17)18-11-9-16(10-12-18)15-20-13-5-2-6-14-20;/h1-14H,15H2;1H/q+1;/p-1.
What are the key properties of phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide?
phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide has a molecular weight of 354.25 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone bromide is sourced from PubChem (CID 10736817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).