5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide

C19H16Br2N2O4 — CID 155819056

IUPAC5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide
SMILESO=C(O)c1cc(C[n+]2ccc(-c3cc[nH+]cc3)cc2)cc(C(=O)O)c1.[Br-].[Br-]
InChIInChI=1S/C19H14N2O4.2BrH/c22-18(23)16-9-13(10-17(11-16)19(24)25)12-21-7-3-15(4-8-21)14-1-5-20-6-2-14;;/h1-11H,12H2,(H-,22,23,24,25);2*1H
InChIKeyYLWRNDYGNISEMQ-UHFFFAOYSA-N
MW496.16 g/mol
LogP-4.09
Rot. Bonds5

About 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide

5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide (PubChem CID 155819056) has the molecular formula C19H16Br2N2O4 and a molecular weight of 496.16 g/mol. Its IUPAC name is 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide.

Molecular Properties

Compound Name5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide
PubChem CID155819056
Molecular FormulaC19H16Br2N2O4
Molecular Weight496.16 g/mol
Exact Mass493.95
IUPAC Name5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide
SMILESO=C(O)c1cc(C[n+]2ccc(-c3cc[nH+]cc3)cc2)cc(C(=O)O)c1.[Br-].[Br-]
InChIInChI=1S/C19H14N2O4.2BrH/c22-18(23)16-9-13(10-17(11-16)19(24)25)12-21-7-3-15(4-8-21)14-1-5-20-6-2-14;;/h1-11H,12H2,(H-,22,23,24,25);2*1H
InChIKeyYLWRNDYGNISEMQ-UHFFFAOYSA-N
XLogP-4.09
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.16
LogP ≤ 5-4.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide?
The IUPAC name of 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide (CID 155819056) is 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide.
What is the SMILES notation for 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide?
The canonical SMILES for 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide is O=C(O)c1cc(C[n+]2ccc(-c3cc[nH+]cc3)cc2)cc(C(=O)O)c1.[Br-].[Br-].
What is the InChIKey of 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide?
The InChIKey is YLWRNDYGNISEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4.2BrH/c22-18(23)16-9-13(10-17(11-16)19(24)25)12-21-7-3-15(4-8-21)14-1-5-20-6-2-14;;/h1-11H,12H2,(H-,22,23,24,25);2*1H.
What are the key properties of 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide?
5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide has a molecular weight of 496.16 g/mol, XLogP of -4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid dibromide is sourced from PubChem (CID 155819056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).