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

C16H20Br2N4O2 — CID 135441198

IUPAC(NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
SMILESO/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C16H18N4O2.2BrH/c21-17-13-15-3-9-19(10-4-15)7-1-2-8-20-11-5-16(6-12-20)14-18-22;;/h3-6,9-14H,1-2,7-8H2;2*1H
InChIKeyWUGGLRNGXLPLKE-UHFFFAOYSA-N
MW460.17 g/mol
LogP-4.63
Rot. Bonds7

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

(NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (PubChem CID 135441198) has the molecular formula C16H20Br2N4O2 and a molecular weight of 460.17 g/mol. Its IUPAC name is (NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.

Molecular Properties

Compound Name(NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
PubChem CID135441198
Molecular FormulaC16H20Br2N4O2
Molecular Weight460.17 g/mol
Exact Mass458.00
IUPAC Name(NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
SMILESO/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C16H18N4O2.2BrH/c21-17-13-15-3-9-19(10-4-15)7-1-2-8-20-11-5-16(6-12-20)14-18-22;;/h3-6,9-14H,1-2,7-8H2;2*1H
InChIKeyWUGGLRNGXLPLKE-UHFFFAOYSA-N
XLogP-4.63
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.17
LogP ≤ 5-4.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The IUPAC name of (NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide (CID 135441198) is (NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide.
What is the SMILES notation for (NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The canonical SMILES for (NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is O/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-].
What is the InChIKey of (NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
The InChIKey is WUGGLRNGXLPLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2.2BrH/c21-17-13-15-3-9-19(10-4-15)7-1-2-8-20-11-5-16(6-12-20)14-18-22;;/h3-6,9-14H,1-2,7-8H2;2*1H.
What are the key properties of (NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide?
(NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide has a molecular weight of 460.17 g/mol, XLogP of -4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide is sourced from PubChem (CID 135441198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).