(NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride

C13H23ClN2O — CID 134064026

IUPAC(NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride
SMILESO/N=C1\C2CCC1C([NH+]1CCCCC1)CC2.[Cl-]
InChIInChI=1S/C13H22N2O.ClH/c16-14-13-10-4-6-11(13)12(7-5-10)15-8-2-1-3-9-15;/h10-12,16H,1-9H2;1H/b14-13+;
InChIKeyKVLWJVSFGWSRMG-IERUDJENSA-N
MW258.79 g/mol
LogP-1.92
Rot. Bonds1

About (NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride

(NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride (PubChem CID 134064026) has the molecular formula C13H23ClN2O and a molecular weight of 258.79 g/mol. Its IUPAC name is (NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride
PubChem CID134064026
Molecular FormulaC13H23ClN2O
Molecular Weight258.79 g/mol
Exact Mass258.15
IUPAC Name(NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride
SMILESO/N=C1\C2CCC1C([NH+]1CCCCC1)CC2.[Cl-]
InChIInChI=1S/C13H22N2O.ClH/c16-14-13-10-4-6-11(13)12(7-5-10)15-8-2-1-3-9-15;/h10-12,16H,1-9H2;1H/b14-13+;
InChIKeyKVLWJVSFGWSRMG-IERUDJENSA-N
XLogP-1.92
TPSA37.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride?
The IUPAC name of (NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride (CID 134064026) is (NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride.
What is the SMILES notation for (NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride?
The canonical SMILES for (NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride is O/N=C1\C2CCC1C([NH+]1CCCCC1)CC2.[Cl-].
What is the InChIKey of (NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride?
The InChIKey is KVLWJVSFGWSRMG-IERUDJENSA-N. The full InChI is InChI=1S/C13H22N2O.ClH/c16-14-13-10-4-6-11(13)12(7-5-10)15-8-2-1-3-9-15;/h10-12,16H,1-9H2;1H/b14-13+;.
What are the key properties of (NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride?
(NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride has a molecular weight of 258.79 g/mol, XLogP of -1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(2-piperidin-1-ium-1-yl-8-bicyclo[3.2.1]octanylidene)hydroxylamine chloride is sourced from PubChem (CID 134064026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).