(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

IUPAC(NE)-N-[[1-[[3-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
SMILESO/N=C/c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1.[Br-].[Br-]
InChIInChI=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
InChIKeyLPBFEMGHXQTOCA-UHFFFAOYSA-N
MW508.21 g/mol
LogP-4.02
Rot. Bonds6

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 CID135871383
Molecular FormulaC20H20Br2N4O2
Molecular Weight508.21 g/mol
Exact Mass506.00
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
SMILESO/N=C/c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1.[Br-].[Br-]
InChIInChI=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
InChIKeyLPBFEMGHXQTOCA-UHFFFAOYSA-N
XLogP-4.02
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.21
LogP ≤ 5-4.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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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).