1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide

C14H15Br3NO2+ — CID 126959424

IUPAC1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide
SMILESBr.CC(C(=O)c1ccc(Br)cc1)[n+]1cccc(Br)c1.O
InChIInChI=1S/C14H12Br2NO.BrH.H2O/c1-10(17-8-2-3-13(16)9-17)14(18)11-4-6-12(15)7-5-11;;/h2-10H,1H3;1H;1H2/q+1;;
InChIKeyPGOVBZCGNLHPGK-UHFFFAOYSA-N
MW468.99 g/mol
LogP3.70
Rot. Bonds3

About 1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide

1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide (PubChem CID 126959424) has the molecular formula C14H15Br3NO2+ and a molecular weight of 468.99 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide
PubChem CID126959424
Molecular FormulaC14H15Br3NO2+
Molecular Weight468.99 g/mol
Exact Mass465.86
IUPAC Name1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide
SMILESBr.CC(C(=O)c1ccc(Br)cc1)[n+]1cccc(Br)c1.O
InChIInChI=1S/C14H12Br2NO.BrH.H2O/c1-10(17-8-2-3-13(16)9-17)14(18)11-4-6-12(15)7-5-11;;/h2-10H,1H3;1H;1H2/q+1;;
InChIKeyPGOVBZCGNLHPGK-UHFFFAOYSA-N
XLogP3.70
TPSA52.45 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.70
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-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide?
The IUPAC name of 1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide (CID 126959424) is 1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide is Br.CC(C(=O)c1ccc(Br)cc1)[n+]1cccc(Br)c1.O.
What is the InChIKey of 1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide?
The InChIKey is PGOVBZCGNLHPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2NO.BrH.H2O/c1-10(17-8-2-3-13(16)9-17)14(18)11-4-6-12(15)7-5-11;;/h2-10H,1H3;1H;1H2/q+1;;.
What are the key properties of 1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide?
1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide has a molecular weight of 468.99 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide is sourced from PubChem (CID 126959424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).