(NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride

C11H11ClN2OS — CID 45484604

IUPAC(NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride
SMILESO/N=C/c1ccc[n+](Cc2cccs2)c1.[Cl-]
InChIInChI=1S/C11H10N2OS.ClH/c14-12-7-10-3-1-5-13(8-10)9-11-4-2-6-15-11;/h1-8H,9H2;1H/b12-7+;
InChIKeyLCAMFDFSJKIJQB-RRAJOLSVSA-N
MW254.74 g/mol
LogP-1.10
Rot. Bonds3

About (NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride (PubChem CID 45484604) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is (NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride
PubChem CID45484604
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name(NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride
SMILESO/N=C/c1ccc[n+](Cc2cccs2)c1.[Cl-]
InChIInChI=1S/C11H10N2OS.ClH/c14-12-7-10-3-1-5-13(8-10)9-11-4-2-6-15-11;/h1-8H,9H2;1H/b12-7+;
InChIKeyLCAMFDFSJKIJQB-RRAJOLSVSA-N
XLogP-1.10
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide
CID 11962149
2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride
CID 126475818
(NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate
CID 46229959
1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide
CID 10366261
(NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine
CID 5371572
(NZ)-N-[[1-[4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765071
1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride
CID 46230156
(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
N-[[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 5167663
(NZ)-N-benzylidenehydroxylamine;ethane
CID 91038836
N-[(4-ethylphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929739

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride (CID 45484604) is (NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride is O/N=C/c1ccc[n+](Cc2cccs2)c1.[Cl-].
What is the InChIKey of (NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride?
The InChIKey is LCAMFDFSJKIJQB-RRAJOLSVSA-N. The full InChI is InChI=1S/C11H10N2OS.ClH/c14-12-7-10-3-1-5-13(8-10)9-11-4-2-6-15-11;/h1-8H,9H2;1H/b12-7+;.
What are the key properties of (NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride has a molecular weight of 254.74 g/mol, XLogP of -1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(thiophen-2-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 45484604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).