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

C17H23Cl2N5O2 — CID 135959304

IUPAC(NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
SMILESCN(CC[n+]1ccc(/C=N/O)cc1)CC[n+]1ccc(/C=N/O)cc1.[Cl-].[Cl-]
InChIInChI=1S/C17H21N5O2.2ClH/c1-20(10-12-21-6-2-16(3-7-21)14-18-23)11-13-22-8-4-17(5-9-22)15-19-24;;/h2-9,14-15H,10-13H2,1H3;2*1H
InChIKeySVSARCCKBMZNMR-UHFFFAOYSA-N
MW400.31 g/mol
LogP-5.48
Rot. Bonds8

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

(NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride (PubChem CID 135959304) has the molecular formula C17H23Cl2N5O2 and a molecular weight of 400.31 g/mol. Its IUPAC name is (NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride.

Molecular Properties

Compound Name(NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
PubChem CID135959304
Molecular FormulaC17H23Cl2N5O2
Molecular Weight400.31 g/mol
Exact Mass399.12
IUPAC Name(NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
SMILESCN(CC[n+]1ccc(/C=N/O)cc1)CC[n+]1ccc(/C=N/O)cc1.[Cl-].[Cl-]
InChIInChI=1S/C17H21N5O2.2ClH/c1-20(10-12-21-6-2-16(3-7-21)14-18-23)11-13-22-8-4-17(5-9-22)15-19-24;;/h2-9,14-15H,10-13H2,1H3;2*1H
InChIKeySVSARCCKBMZNMR-UHFFFAOYSA-N
XLogP-5.48
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 5-5.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The IUPAC name of (NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride (CID 135959304) is (NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride.
What is the SMILES notation for (NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The canonical SMILES for (NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride is CN(CC[n+]1ccc(/C=N/O)cc1)CC[n+]1ccc(/C=N/O)cc1.[Cl-].[Cl-].
What is the InChIKey of (NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The InChIKey is SVSARCCKBMZNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2.2ClH/c1-20(10-12-21-6-2-16(3-7-21)14-18-23)11-13-22-8-4-17(5-9-22)15-19-24;;/h2-9,14-15H,10-13H2,1H3;2*1H.
What are the key properties of (NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
(NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride has a molecular weight of 400.31 g/mol, XLogP of -5.48, 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-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride is sourced from PubChem (CID 135959304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).