(NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide

C20H28Br2N4O2 — CID 135878482

About (NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide

(NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (PubChem CID 135878482) has the molecular formula C20H28Br2N4O2 and a molecular weight of 516.28 g/mol. Its IUPAC name is (NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.

Molecular Properties

• Compound Name: (NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
• PubChem CID: 135878482
• Molecular Formula: C20H28Br2N4O2
• Molecular Weight: 516.28 g/mol
• Exact Mass: 514.06
• IUPAC Name: (NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
• SMILES: O/N=C/c1cc[n+](CCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C20H26N4O2.2BrH/c25-21-17-19-7-13-23(14-8-19)11-5-3-1-2-4-6-12-24-15-9-20(10-16-24)18-22-26;;/h7-10,13-18H,1-6,11-12H2;2*1H
• InChIKey: NAWPLMXXRNEIKB-UHFFFAOYSA-N
• XLogP: -3.07
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.28
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?

The IUPAC name of (NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (CID 135878482) is (NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.

What is the SMILES notation for (NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?

The canonical SMILES for (NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is O/N=C/c1cc[n+](CCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-].

What is the InChIKey of (NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?

The InChIKey is NAWPLMXXRNEIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.2BrH/c25-21-17-19-7-13-23(14-8-19)11-5-3-1-2-4-6-12-24-15-9-20(10-16-24)18-22-26;;/h7-10,13-18H,1-6,11-12H2;2*1H.

What are the key properties of (NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?

(NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide has a molecular weight of 516.28 g/mol, XLogP of -3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is sourced from PubChem (CID 135878482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).