(NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide

C8H11IN2O — CID 137086779

IUPAC(NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide
SMILESCC[n+]1ccc(/C=N/O)cc1.[I-]
InChIInChI=1S/C8H10N2O.HI/c1-2-10-5-3-8(4-6-10)7-9-11;/h3-7H,2H2,1H3;1H
InChIKeyCYJFNVCDSBDCMF-UHFFFAOYSA-N
MW278.09 g/mol
LogP-2.19
Rot. Bonds2

About (NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide

(NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide (PubChem CID 137086779) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is (NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide.

Molecular Properties

Compound Name(NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide
PubChem CID137086779
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name(NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide
SMILESCC[n+]1ccc(/C=N/O)cc1.[I-]
InChIInChI=1S/C8H10N2O.HI/c1-2-10-5-3-8(4-6-10)7-9-11;/h3-7H,2H2,1H3;1H
InChIKeyCYJFNVCDSBDCMF-UHFFFAOYSA-N
XLogP-2.19
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 5-2.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 137093036
(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-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135897231
(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-[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
(NZ)-N-[(1-methylpyridin-1-ium-4-yl)methylidene]hydroxylamine
CID 135603327
(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

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide?
The IUPAC name of (NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide (CID 137086779) is (NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide.
What is the SMILES notation for (NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide?
The canonical SMILES for (NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide is CC[n+]1ccc(/C=N/O)cc1.[I-].
What is the InChIKey of (NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide?
The InChIKey is CYJFNVCDSBDCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O.HI/c1-2-10-5-3-8(4-6-10)7-9-11;/h3-7H,2H2,1H3;1H.
What are the key properties of (NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide?
(NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide has a molecular weight of 278.09 g/mol, XLogP of -2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide is sourced from PubChem (CID 137086779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).