5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate

C25H21BrN2O5 — CID 102045626

IUPAC5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
SMILESCC1(C)OC(=O)C(C(c2ccc(Br)cc2)C(C(=O)c2ccncc2)[n+]2ccccc2)=C([O-])O1
InChIInChI=1S/C25H21BrN2O5/c1-25(2)32-23(30)20(24(31)33-25)19(16-6-8-18(26)9-7-16)21(28-14-4-3-5-15-28)22(29)17-10-12-27-13-11-17/h3-15,19,21H,1-2H3
InChIKeyRAPDWLLPKUIAGB-UHFFFAOYSA-N
MW509.36 g/mol
LogP3.22
Rot. Bonds6

About 5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate

5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate (PubChem CID 102045626) has the molecular formula C25H21BrN2O5 and a molecular weight of 509.36 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate.

Molecular Properties

Compound Name5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
PubChem CID102045626
Molecular FormulaC25H21BrN2O5
Molecular Weight509.36 g/mol
Exact Mass508.06
IUPAC Name5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
SMILESCC1(C)OC(=O)C(C(c2ccc(Br)cc2)C(C(=O)c2ccncc2)[n+]2ccccc2)=C([O-])O1
InChIInChI=1S/C25H21BrN2O5/c1-25(2)32-23(30)20(24(31)33-25)19(16-6-8-18(26)9-7-16)21(28-14-4-3-5-15-28)22(29)17-10-12-27-13-11-17/h3-15,19,21H,1-2H3
InChIKeyRAPDWLLPKUIAGB-UHFFFAOYSA-N
XLogP3.22
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
The IUPAC name of 5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate (CID 102045626) is 5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate.
What is the SMILES notation for 5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
The canonical SMILES for 5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate is CC1(C)OC(=O)C(C(c2ccc(Br)cc2)C(C(=O)c2ccncc2)[n+]2ccccc2)=C([O-])O1.
What is the InChIKey of 5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
The InChIKey is RAPDWLLPKUIAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O5/c1-25(2)32-23(30)20(24(31)33-25)19(16-6-8-18(26)9-7-16)21(28-14-4-3-5-15-28)22(29)17-10-12-27-13-11-17/h3-15,19,21H,1-2H3.
What are the key properties of 5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate has a molecular weight of 509.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate is sourced from PubChem (CID 102045626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).