(2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide

C22H22Br2N6O4 — CID 78319305

About (2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide

(2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide (PubChem CID 78319305) has the molecular formula C22H22Br2N6O4 and a molecular weight of 594.26 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide.

Molecular Properties

• Compound Name: (2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide
• PubChem CID: 78319305
• Molecular Formula: C22H22Br2N6O4
• Molecular Weight: 594.26 g/mol
• Exact Mass: 592.01
• IUPAC Name: (2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide
• SMILES: O=C(/C=N/O)Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)/C=N/O)c2)c1.[Br-].[Br-]
• InChI: InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-7-3-9-27(15-19)13-17-5-1-2-6-18(17)14-28-10-4-8-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
• InChIKey: XAUJZWNYMRNPHT-UHFFFAOYSA-N
• XLogP: -4.84
• TPSA: 131.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.26
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide?

The IUPAC name of (2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide (CID 78319305) is (2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide.

What is the SMILES notation for (2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide?

The canonical SMILES for (2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide is O=C(/C=N/O)Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)/C=N/O)c2)c1.[Br-].[Br-].

What is the InChIKey of (2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide?

The InChIKey is XAUJZWNYMRNPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-7-3-9-27(15-19)13-17-5-1-2-6-18(17)14-28-10-4-8-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H.

What are the key properties of (2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide?

(2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide has a molecular weight of 594.26 g/mol, XLogP of -4.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide is sourced from PubChem (CID 78319305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).