1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide

C20H18BrNO — CID 11372071

IUPAC1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide
SMILESCC(=O)c1ccc[n+](C(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C20H18NO.BrH/c1-16(22)19-13-8-14-21(15-19)20(17-9-4-2-5-10-17)18-11-6-3-7-12-18;/h2-15,20H,1H3;1H/q+1;/p-1
InChIKeyFXUKTYKRRHHTTE-UHFFFAOYSA-M
MW368.27 g/mol
LogP0.82
Rot. Bonds4

About 1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide

1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide (PubChem CID 11372071) has the molecular formula C20H18BrNO and a molecular weight of 368.27 g/mol. Its IUPAC name is 1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide.

Molecular Properties

Compound Name1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide
PubChem CID11372071
Molecular FormulaC20H18BrNO
Molecular Weight368.27 g/mol
Exact Mass367.06
IUPAC Name1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide
SMILESCC(=O)c1ccc[n+](C(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C20H18NO.BrH/c1-16(22)19-13-8-14-21(15-19)20(17-9-4-2-5-10-17)18-11-6-3-7-12-18;/h2-15,20H,1H3;1H/q+1;/p-1
InChIKeyFXUKTYKRRHHTTE-UHFFFAOYSA-M
XLogP0.82
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 50.82
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 1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide?
The IUPAC name of 1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide (CID 11372071) is 1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide.
What is the SMILES notation for 1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide?
The canonical SMILES for 1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide is CC(=O)c1ccc[n+](C(c2ccccc2)c2ccccc2)c1.[Br-].
What is the InChIKey of 1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide?
The InChIKey is FXUKTYKRRHHTTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18NO.BrH/c1-16(22)19-13-8-14-21(15-19)20(17-9-4-2-5-10-17)18-11-6-3-7-12-18;/h2-15,20H,1H3;1H/q+1;/p-1.
What are the key properties of 1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide?
1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide has a molecular weight of 368.27 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide is sourced from PubChem (CID 11372071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).