oxidanium;sodium;(1-methylpiperidin-4-yl)methanone

C7H15NNaO2+ — CID 58229802

IUPACoxidanium;sodium;(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC([C-]=O)CC1.[Na+].[OH3+]
InChIInChI=1S/C7H12NO.Na.H2O/c1-8-4-2-7(6-9)3-5-8;;/h7H,2-5H2,1H3;;1H2/q-1;+1;/p+1
InChIKeyBESLZIWCSNXNDT-UHFFFAOYSA-O
MW168.19 g/mol
LogP-3.48
Rot. Bonds1

About oxidanium;sodium;(1-methylpiperidin-4-yl)methanone

oxidanium;sodium;(1-methylpiperidin-4-yl)methanone (PubChem CID 58229802) has the molecular formula C7H15NNaO2+ and a molecular weight of 168.19 g/mol. Its IUPAC name is oxidanium;sodium;(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Nameoxidanium;sodium;(1-methylpiperidin-4-yl)methanone
PubChem CID58229802
Molecular FormulaC7H15NNaO2+
Molecular Weight168.19 g/mol
Exact Mass168.10
IUPAC Nameoxidanium;sodium;(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC([C-]=O)CC1.[Na+].[OH3+]
InChIInChI=1S/C7H12NO.Na.H2O/c1-8-4-2-7(6-9)3-5-8;;/h7H,2-5H2,1H3;;1H2/q-1;+1;/p+1
InChIKeyBESLZIWCSNXNDT-UHFFFAOYSA-O
XLogP-3.48
TPSA53.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 5-3.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

dimethyl-(1-methylpiperidin-4-yl)phosphane;ethane
CID 145388881
N,1-dimethylpiperidine-4-carboxamide;ethane
CID 156719814
ethane;1-methylpiperidin-4-amine
CID 123622295
(4R)-1,4,5-trimethylazepane
CID 89169089
methane;1-methyl-4-(1-methylpiperidin-4-yl)piperidine
CID 158947160
1,4-dimethylpiperazine;ethane
CID 91292414
ethane;1-methylpiperidine-4-carbothioic S-acid
CID 142071667
4-iodosyl-1-methylpiperidine
CID 145239522
ethane;1-methyl-4-(1-methylpiperidin-4-yl)azepane
CID 143899908
ethane;1-methyl-4-(1-methylpiperidin-4-yl)piperazine
CID 144911273
1-methylpiperidine-4-carbaldehyde;hydrobromide
CID 175478635
1,4-dimethylpiperazine;ethane;N-methylcyclopentanamine
CID 143216901

Frequently Asked Questions

What is the IUPAC name of oxidanium;sodium;(1-methylpiperidin-4-yl)methanone?
The IUPAC name of oxidanium;sodium;(1-methylpiperidin-4-yl)methanone (CID 58229802) is oxidanium;sodium;(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for oxidanium;sodium;(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for oxidanium;sodium;(1-methylpiperidin-4-yl)methanone is CN1CCC([C-]=O)CC1.[Na+].[OH3+].
What is the InChIKey of oxidanium;sodium;(1-methylpiperidin-4-yl)methanone?
The InChIKey is BESLZIWCSNXNDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12NO.Na.H2O/c1-8-4-2-7(6-9)3-5-8;;/h7H,2-5H2,1H3;;1H2/q-1;+1;/p+1.
What are the key properties of oxidanium;sodium;(1-methylpiperidin-4-yl)methanone?
oxidanium;sodium;(1-methylpiperidin-4-yl)methanone has a molecular weight of 168.19 g/mol, XLogP of -3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxidanium;sodium;(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 58229802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).