N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide

C32H30BrN3O4S+2 — CID 142806111

About N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide

N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide (PubChem CID 142806111) has the molecular formula C32H30BrN3O4S+2 and a molecular weight of 632.58 g/mol. Its IUPAC name is N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide
• PubChem CID: 142806111
• Molecular Formula: C32H30BrN3O4S+2
• Molecular Weight: 632.58 g/mol
• Exact Mass: 631.11
• IUPAC Name: N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide
• SMILES: CC(C)(c1cc(-c2cccc(C(=O)Nc3ccc(Cc4cc[n+](O)cc4)cc3Br)c2)c2[nH+]cccc2c1)S(C)(=O)=O
• InChI: InChI=1S/C32H28BrN3O4S/c1-32(2,41(3,39)40)26-19-24-8-5-13-34-30(24)27(20-26)23-6-4-7-25(18-23)31(37)35-29-10-9-22(17-28(29)33)16-21-11-14-36(38)15-12-21/h4-15,17-20H,16H2,1-3H3,(H-,35,37,38)/p+2
• InChIKey: HBMWGZYDBQSNLW-UHFFFAOYSA-P
• XLogP: 5.73
• TPSA: 101.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.58
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide?

The IUPAC name of N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide (CID 142806111) is N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide.

What is the SMILES notation for N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide?

The canonical SMILES for N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide is CC(C)(c1cc(-c2cccc(C(=O)Nc3ccc(Cc4cc[n+](O)cc4)cc3Br)c2)c2[nH+]cccc2c1)S(C)(=O)=O.

What is the InChIKey of N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide?

The InChIKey is HBMWGZYDBQSNLW-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H28BrN3O4S/c1-32(2,41(3,39)40)26-19-24-8-5-13-34-30(24)27(20-26)23-6-4-7-25(18-23)31(37)35-29-10-9-22(17-28(29)33)16-21-11-14-36(38)15-12-21/h4-15,17-20H,16H2,1-3H3,(H-,35,37,38)/p+2.

What are the key properties of N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide?

N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide has a molecular weight of 632.58 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide is sourced from PubChem (CID 142806111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).