2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide

C24H24BrN3O4 — CID 2852124

IUPAC2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide
SMILESCOc1cc(OC)c(-c2nc3c[n+](CC(=O)c4ccccc4)ccc3n2C)cc1OC.[Br-]
InChIInChI=1S/C24H24N3O4.BrH/c1-26-19-10-11-27(15-20(28)16-8-6-5-7-9-16)14-18(19)25-24(26)17-12-22(30-3)23(31-4)13-21(17)29-2;/h5-14H,15H2,1-4H3;1H/q+1;/p-1
InChIKeyDKWVFMIFZZGTGE-UHFFFAOYSA-M
MW498.38 g/mol
LogP0.44
Rot. Bonds7

About 2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide

2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide (PubChem CID 2852124) has the molecular formula C24H24BrN3O4 and a molecular weight of 498.38 g/mol. Its IUPAC name is 2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide
PubChem CID2852124
Molecular FormulaC24H24BrN3O4
Molecular Weight498.38 g/mol
Exact Mass497.10
IUPAC Name2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide
SMILESCOc1cc(OC)c(-c2nc3c[n+](CC(=O)c4ccccc4)ccc3n2C)cc1OC.[Br-]
InChIInChI=1S/C24H24N3O4.BrH/c1-26-19-10-11-27(15-20(28)16-8-6-5-7-9-16)14-18(19)25-24(26)17-12-22(30-3)23(31-4)13-21(17)29-2;/h5-14H,15H2,1-4H3;1H/q+1;/p-1
InChIKeyDKWVFMIFZZGTGE-UHFFFAOYSA-M
XLogP0.44
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 50.44
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 2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide (CID 2852124) is 2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide is COc1cc(OC)c(-c2nc3c[n+](CC(=O)c4ccccc4)ccc3n2C)cc1OC.[Br-].
What is the InChIKey of 2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide?
The InChIKey is DKWVFMIFZZGTGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N3O4.BrH/c1-26-19-10-11-27(15-20(28)16-8-6-5-7-9-16)14-18(19)25-24(26)17-12-22(30-3)23(31-4)13-21(17)29-2;/h5-14H,15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide?
2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide has a molecular weight of 498.38 g/mol, XLogP of 0.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide is sourced from PubChem (CID 2852124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).