(NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide

C20H20Br2N4O2 — CID 135871383

About (NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide

(NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (PubChem CID 135871383) has the molecular formula C20H20Br2N4O2 and a molecular weight of 508.21 g/mol. Its IUPAC name is (NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.

Molecular Properties

• Compound Name: (NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
• PubChem CID: 135871383
• Molecular Formula: C20H20Br2N4O2
• Molecular Weight: 508.21 g/mol
• Exact Mass: 506.00
• IUPAC Name: (NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
• SMILES: O/N=C/c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C20H18N4O2.2BrH/c25-21-13-17-4-8-23(9-5-17)15-19-2-1-3-20(12-19)16-24-10-6-18(7-11-24)14-22-26;;/h1-14H,15-16H2;2*1H
• InChIKey: LPBFEMGHXQTOCA-UHFFFAOYSA-N
• XLogP: -4.02
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.21
LogP ≤ 5	-4.02
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-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?

The IUPAC name of (NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (CID 135871383) is (NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.

What is the SMILES notation for (NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?

The canonical SMILES for (NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is O/N=C/c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1.[Br-].[Br-].

What is the InChIKey of (NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?

The InChIKey is LPBFEMGHXQTOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2.2BrH/c25-21-13-17-4-8-23(9-5-17)15-19-2-1-3-20(12-19)16-24-10-6-18(7-11-24)14-22-26;;/h1-14H,15-16H2;2*1H.

What are the key properties of (NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?

(NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide has a molecular weight of 508.21 g/mol, XLogP of -4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is sourced from PubChem (CID 135871383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).