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

C16H20Br2N4O3 — CID 11962149

IUPAC(NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide
SMILESO/N=C/c1ccc[n+](CCOCC[n+]2cccc(/C=N/O)c2)c1.[Br-].[Br-]
InChIInChI=1S/C16H18N4O3.2BrH/c21-17-11-15-3-1-5-19(13-15)7-9-23-10-8-20-6-2-4-16(14-20)12-18-22;;/h1-6,11-14H,7-10H2;2*1H/b17-11+,18-12+;;
InChIKeySXPAODYQOMFVDN-SNTCFBDDSA-N
MW476.17 g/mol
LogP-5.40
Rot. Bonds8

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

(NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide (PubChem CID 11962149) has the molecular formula C16H20Br2N4O3 and a molecular weight of 476.17 g/mol. Its IUPAC name is (NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide.

Molecular Properties

Compound Name(NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide
PubChem CID11962149
Molecular FormulaC16H20Br2N4O3
Molecular Weight476.17 g/mol
Exact Mass473.99
IUPAC Name(NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide
SMILESO/N=C/c1ccc[n+](CCOCC[n+]2cccc(/C=N/O)c2)c1.[Br-].[Br-]
InChIInChI=1S/C16H18N4O3.2BrH/c21-17-11-15-3-1-5-19(13-15)7-9-23-10-8-20-6-2-4-16(14-20)12-18-22;;/h1-6,11-14H,7-10H2;2*1H/b17-11+,18-12+;;
InChIKeySXPAODYQOMFVDN-SNTCFBDDSA-N
XLogP-5.40
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.17
LogP ≤ 5-5.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135898036
1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide
CID 10366261
(NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate
CID 46229959
[1-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide
CID 72720591
N-cyclopentyl-1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-carboxamide dibromide
CID 10459128
3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide
CID 72720592
(NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135765108
(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 137093036
(NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride
CID 45484604
2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride
CID 126475818
(NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135878482
(NE)-N-[[1-[10-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135914413

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide?
The IUPAC name of (NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide (CID 11962149) is (NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide.
What is the SMILES notation for (NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide?
The canonical SMILES for (NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide is O/N=C/c1ccc[n+](CCOCC[n+]2cccc(/C=N/O)c2)c1.[Br-].[Br-].
What is the InChIKey of (NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide?
The InChIKey is SXPAODYQOMFVDN-SNTCFBDDSA-N. The full InChI is InChI=1S/C16H18N4O3.2BrH/c21-17-11-15-3-1-5-19(13-15)7-9-23-10-8-20-6-2-4-16(14-20)12-18-22;;/h1-6,11-14H,7-10H2;2*1H/b17-11+,18-12+;;.
What are the key properties of (NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide?
(NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide has a molecular weight of 476.17 g/mol, XLogP of -5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide is sourced from PubChem (CID 11962149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).