(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide

C14H16BrN4O2+ — CID 137093036

IUPAC(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
SMILESO/N=C/c1cc[n+](CC[n+]2ccc(/C=N/O)cc2)cc1.[Br-]
InChIInChI=1S/C14H14N4O2.BrH/c19-15-11-13-1-5-17(6-2-13)9-10-18-7-3-14(4-8-18)12-16-20;/h1-8,11-12H,9-10H2;1H/p+1
InChIKeyRRKVZVSNXCEDBP-UHFFFAOYSA-O
MW352.21 g/mol
LogP-2.42
Rot. Bonds5

About (NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide

(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide (PubChem CID 137093036) has the molecular formula C14H16BrN4O2+ and a molecular weight of 352.21 g/mol. Its IUPAC name is (NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide.

Molecular Properties

Compound Name(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
PubChem CID137093036
Molecular FormulaC14H16BrN4O2+
Molecular Weight352.21 g/mol
Exact Mass351.05
IUPAC Name(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
SMILESO/N=C/c1cc[n+](CC[n+]2ccc(/C=N/O)cc2)cc1.[Br-]
InChIInChI=1S/C14H14N4O2.BrH/c19-15-11-13-1-5-17(6-2-13)9-10-18-7-3-14(4-8-18)12-16-20;/h1-8,11-12H,9-10H2;1H/p+1
InChIKeyRRKVZVSNXCEDBP-UHFFFAOYSA-O
XLogP-2.42
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 5-2.42
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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Related Compounds

(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
(NZ)-N-[[1-[4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765071
(NZ)-N-[[1-[10-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765137
(NZ)-N-[[1-[(E)-4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135754279
(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
N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 136745960
(NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide
CID 137086779
(NZ)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765102
N-[[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 5167663
N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 3555496
1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide
CID 135540945

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide?
The IUPAC name of (NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide (CID 137093036) is (NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide.
What is the SMILES notation for (NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide?
The canonical SMILES for (NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide is O/N=C/c1cc[n+](CC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].
What is the InChIKey of (NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide?
The InChIKey is RRKVZVSNXCEDBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N4O2.BrH/c19-15-11-13-1-5-17(6-2-13)9-10-18-7-3-14(4-8-18)12-16-20;/h1-8,11-12H,9-10H2;1H/p+1.
What are the key properties of (NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide?
(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide has a molecular weight of 352.21 g/mol, XLogP of -2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide is sourced from PubChem (CID 137093036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).