2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide

C19H17BrN2O2 — CID 170860200

IUPAC2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide
SMILESNCC(=O)c1cc[n+](CC(=O)c2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C19H17N2O2.BrH/c20-12-18(22)15-7-9-21(10-8-15)13-19(23)17-6-5-14-3-1-2-4-16(14)11-17;/h1-11H,12-13,20H2;1H/q+1;/p-1
InChIKeyFFGPKKRHMSOHKI-UHFFFAOYSA-M
MW385.26 g/mol
LogP-0.84
Rot. Bonds5

About 2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide

2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide (PubChem CID 170860200) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide.

Molecular Properties

Compound Name2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide
PubChem CID170860200
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Name2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide
SMILESNCC(=O)c1cc[n+](CC(=O)c2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C19H17N2O2.BrH/c20-12-18(22)15-7-9-21(10-8-15)13-19(23)17-6-5-14-3-1-2-4-16(14)11-17;/h1-11H,12-13,20H2;1H/q+1;/p-1
InChIKeyFFGPKKRHMSOHKI-UHFFFAOYSA-M
XLogP-0.84
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195
2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide
CID 45051239
2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
CID 170860197
2-phenacylisoquinolin-2-ium-6-carboxylic acid
CID 139739963
ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide
CID 173235751
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731824
dinaphthalen-2-ylmethanone
CID 10945915
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 21104718

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide?
The IUPAC name of 2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide (CID 170860200) is 2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide.
What is the SMILES notation for 2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide?
The canonical SMILES for 2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide is NCC(=O)c1cc[n+](CC(=O)c2ccc3ccccc3c2)cc1.[Br-].
What is the InChIKey of 2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide?
The InChIKey is FFGPKKRHMSOHKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17N2O2.BrH/c20-12-18(22)15-7-9-21(10-8-15)13-19(23)17-6-5-14-3-1-2-4-16(14)11-17;/h1-11H,12-13,20H2;1H/q+1;/p-1.
What are the key properties of 2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide?
2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide has a molecular weight of 385.26 g/mol, XLogP of -0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide is sourced from PubChem (CID 170860200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).