(NE)-N-[[1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide

C16H20Br2N4O2 — CID 135937948

IUPAC(NE)-N-[[1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
SMILESCC(C[n+]1ccc(/C=N/O)cc1)C[n+]1ccc(/C=N/O)cc1.[Br-].[Br-]
InChIInChI=1S/C16H18N4O2.2BrH/c1-14(12-19-6-2-15(3-7-19)10-17-21)13-20-8-4-16(5-9-20)11-18-22;;/h2-11,14H,12-13H2,1H3;2*1H
InChIKeyAUDOYECSAQQCBD-UHFFFAOYSA-N
MW460.17 g/mol
LogP-4.78
Rot. Bonds6

About (NE)-N-[[1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide

(NE)-N-[[1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (PubChem CID 135937948) has the molecular formula C16H20Br2N4O2 and a molecular weight of 460.17 g/mol. Its IUPAC name is (NE)-N-[[1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.

Molecular Properties

Compound Name(NE)-N-[[1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
PubChem CID135937948
Molecular FormulaC16H20Br2N4O2
Molecular Weight460.17 g/mol
Exact Mass458.00
IUPAC Name(NE)-N-[[1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
SMILESCC(C[n+]1ccc(/C=N/O)cc1)C[n+]1ccc(/C=N/O)cc1.[Br-].[Br-]
InChIInChI=1S/C16H18N4O2.2BrH/c1-14(12-19-6-2-15(3-7-19)10-17-21)13-20-8-4-16(5-9-20)11-18-22;;/h2-11,14H,12-13H2,1H3;2*1H
InChIKeyAUDOYECSAQQCBD-UHFFFAOYSA-N
XLogP-4.78
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.17
LogP ≤ 5-4.78
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]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The IUPAC name of (NE)-N-[[1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (CID 135937948) is (NE)-N-[[1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-2-methylpropyl]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]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The canonical SMILES for (NE)-N-[[1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is CC(C[n+]1ccc(/C=N/O)cc1)C[n+]1ccc(/C=N/O)cc1.[Br-].[Br-].
What is the InChIKey of (NE)-N-[[1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The InChIKey is AUDOYECSAQQCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2.2BrH/c1-14(12-19-6-2-15(3-7-19)10-17-21)13-20-8-4-16(5-9-20)11-18-22;;/h2-11,14H,12-13H2,1H3;2*1H.
What are the key properties of (NE)-N-[[1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
(NE)-N-[[1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide has a molecular weight of 460.17 g/mol, XLogP of -4.78, 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]-2-methylpropyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is sourced from PubChem (CID 135937948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).