1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide

C26H20BrN2O+ — CID 126958459

IUPAC1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(-c2cccc3ccccc23)nc1)c1cccc2ccccc12
InChIInChI=1S/C26H19N2O.BrH/c29-26(24-14-6-10-20-8-2-4-12-22(20)24)17-28-16-15-25(27-18-28)23-13-5-9-19-7-1-3-11-21(19)23;/h1-16,18H,17H2;1H/q+1;
InChIKeyNVUXYJVVHLZKLN-UHFFFAOYSA-N
MW456.36 g/mol
LogP5.80
Rot. Bonds4

About 1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide

1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide (PubChem CID 126958459) has the molecular formula C26H20BrN2O+ and a molecular weight of 456.36 g/mol. Its IUPAC name is 1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
PubChem CID126958459
Molecular FormulaC26H20BrN2O+
Molecular Weight456.36 g/mol
Exact Mass455.08
IUPAC Name1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(-c2cccc3ccccc23)nc1)c1cccc2ccccc12
InChIInChI=1S/C26H19N2O.BrH/c29-26(24-14-6-10-20-8-2-4-12-22(20)24)17-28-16-15-25(27-18-28)23-13-5-9-19-7-1-3-11-21(19)23;/h1-16,18H,17H2;1H/q+1;
InChIKeyNVUXYJVVHLZKLN-UHFFFAOYSA-N
XLogP5.80
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.36
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone
CID 4205339
1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
CID 126958453
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047342
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047405
1-naphthalen-1-yl-2-pyrazin-1-ium-1-ylethanone
CID 4142720
1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone
CID 4594745
2-(4-benzylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone
CID 5154725
2-(3,5-dimethylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone;hydrobromide
CID 126959105
1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126958300
2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 51056466
2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide
CID 44723833
2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide
CID 44722003

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide (CID 126958459) is 1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide is Br.O=C(C[n+]1ccc(-c2cccc3ccccc23)nc1)c1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide?
The InChIKey is NVUXYJVVHLZKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2O.BrH/c29-26(24-14-6-10-20-8-2-4-12-22(20)24)17-28-16-15-25(27-18-28)23-13-5-9-19-7-1-3-11-21(19)23;/h1-16,18H,17H2;1H/q+1;.
What are the key properties of 1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide?
1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide has a molecular weight of 456.36 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 126958459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).