1-methyl-1-oxidopiperazin-1-ium;dihydrate

C5H16N2O3 — CID 86734634

IUPAC1-methyl-1-oxidopiperazin-1-ium;dihydrate
SMILESC[N+]1([O-])CCNCC1.O.O
InChIInChI=1S/C5H12N2O.2H2O/c1-7(8)4-2-6-3-5-7;;/h6H,2-5H2,1H3;2*1H2
InChIKeyBOJGZLWETVTBLT-UHFFFAOYSA-N
MW152.19 g/mol
LogP-2.12
Rot. Bonds

About 1-methyl-1-oxidopiperazin-1-ium;dihydrate

1-methyl-1-oxidopiperazin-1-ium;dihydrate (PubChem CID 86734634) has the molecular formula C5H16N2O3 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-methyl-1-oxidopiperazin-1-ium;dihydrate.

Molecular Properties

Compound Name1-methyl-1-oxidopiperazin-1-ium;dihydrate
PubChem CID86734634
Molecular FormulaC5H16N2O3
Molecular Weight152.19 g/mol
Exact Mass152.12
IUPAC Name1-methyl-1-oxidopiperazin-1-ium;dihydrate
SMILESC[N+]1([O-])CCNCC1.O.O
InChIInChI=1S/C5H12N2O.2H2O/c1-7(8)4-2-6-3-5-7;;/h6H,2-5H2,1H3;2*1H2
InChIKeyBOJGZLWETVTBLT-UHFFFAOYSA-N
XLogP-2.12
TPSA98.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 5-2.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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1-hydroxy-1-oxidopiperazin-1-ium
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1-methylpiperazin-1-ium-1-amine;chloride;hydrochloride
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4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium
CID 174984005
1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate
CID 175372401
1-heptyl-1-oxidopiperazin-1-ium
CID 56612232
1-oxidoimidazolidin-1-ium-1-amine
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1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-oxidopiperazin-1-ium;dihydrate?
The IUPAC name of 1-methyl-1-oxidopiperazin-1-ium;dihydrate (CID 86734634) is 1-methyl-1-oxidopiperazin-1-ium;dihydrate.
What is the SMILES notation for 1-methyl-1-oxidopiperazin-1-ium;dihydrate?
The canonical SMILES for 1-methyl-1-oxidopiperazin-1-ium;dihydrate is C[N+]1([O-])CCNCC1.O.O.
What is the InChIKey of 1-methyl-1-oxidopiperazin-1-ium;dihydrate?
The InChIKey is BOJGZLWETVTBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O.2H2O/c1-7(8)4-2-6-3-5-7;;/h6H,2-5H2,1H3;2*1H2.
What are the key properties of 1-methyl-1-oxidopiperazin-1-ium;dihydrate?
1-methyl-1-oxidopiperazin-1-ium;dihydrate has a molecular weight of 152.19 g/mol, XLogP of -2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-oxidopiperazin-1-ium;dihydrate is sourced from PubChem (CID 86734634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).