(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide

C13H14Br2N4O2 — CID 135545784

About (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide

(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (PubChem CID 135545784) has the molecular formula C13H14Br2N4O2 and a molecular weight of 418.09 g/mol. Its IUPAC name is (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.

Molecular Properties

• Compound Name: (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
• PubChem CID: 135545784
• Molecular Formula: C13H14Br2N4O2
• Molecular Weight: 418.09 g/mol
• Exact Mass: 415.95
• IUPAC Name: (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
• SMILES: O/N=C/c1cc[n+](C[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C13H12N4O2.2BrH/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19;;/h1-10H,11H2;2*1H
• InChIKey: ZKQNRRLCBJUEBC-UHFFFAOYSA-N
• XLogP: -5.61
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.09
LogP ≤ 5	-5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?

The IUPAC name of (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (CID 135545784) is (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.

What is the SMILES notation for (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?

The canonical SMILES for (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is O/N=C/c1cc[n+](C[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-].

What is the InChIKey of (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?

The InChIKey is ZKQNRRLCBJUEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2.2BrH/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19;;/h1-10H,11H2;2*1H.

What are the key properties of (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?

(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide has a molecular weight of 418.09 g/mol, XLogP of -5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is sourced from PubChem (CID 135545784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).