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

C12H20N3O+ — CID 135897231

IUPAC(NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
SMILESCCN(CC)CC[n+]1ccc(/C=N/O)cc1
InChIInChI=1S/C12H19N3O/c1-3-14(4-2)9-10-15-7-5-12(6-8-15)11-13-16/h5-8,11H,3-4,9-10H2,1-2H3/p+1
InChIKeyHCUVAHAQEPPISJ-UHFFFAOYSA-O
MW222.31 g/mol
LogP1.12
Rot. Bonds6

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

(NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine (PubChem CID 135897231) has the molecular formula C12H20N3O+ and a molecular weight of 222.31 g/mol. Its IUPAC name is (NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
PubChem CID135897231
Molecular FormulaC12H20N3O+
Molecular Weight222.31 g/mol
Exact Mass222.16
IUPAC Name(NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
SMILESCCN(CC)CC[n+]1ccc(/C=N/O)cc1
InChIInChI=1S/C12H19N3O/c1-3-14(4-2)9-10-15-7-5-12(6-8-15)11-13-16/h5-8,11H,3-4,9-10H2,1-2H3/p+1
InChIKeyHCUVAHAQEPPISJ-UHFFFAOYSA-O
XLogP1.12
TPSA39.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.12
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'}

Analyze (NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 5167663
(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-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide
CID 137086779
(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
N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 136745960
(NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135878482
N-[[1-(3,3-dimethylbutyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 3555496
(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
(NZ)-N-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]hydroxylamine
CID 97356315
N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 136851378
(NZ)-N-[(1-methylpyridin-1-ium-4-yl)methylidene]hydroxylamine
CID 135603327

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine (CID 135897231) is (NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine is CCN(CC)CC[n+]1ccc(/C=N/O)cc1.
What is the InChIKey of (NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The InChIKey is HCUVAHAQEPPISJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N3O/c1-3-14(4-2)9-10-15-7-5-12(6-8-15)11-13-16/h5-8,11H,3-4,9-10H2,1-2H3/p+1.
What are the key properties of (NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?
(NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine has a molecular weight of 222.31 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135897231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).