4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium

C9H20N2O — CID 3614404

IUPAC4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium
SMILESCC(C)(C)N1CC[N+](C)([O-])CC1
InChIInChI=1S/C9H20N2O/c1-9(2,3)10-5-7-11(4,12)8-6-10/h5-8H2,1-4H3
InChIKeyMLSNZRBJCUAUFP-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.04
Rot. Bonds

About 4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium

4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium (PubChem CID 3614404) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium
PubChem CID3614404
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium
SMILESCC(C)(C)N1CC[N+](C)([O-])CC1
InChIInChI=1S/C9H20N2O/c1-9(2,3)10-5-7-11(4,12)8-6-10/h5-8H2,1-4H3
InChIKeyMLSNZRBJCUAUFP-UHFFFAOYSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium?
The IUPAC name of 4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium (CID 3614404) is 4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium.
What is the SMILES notation for 4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium?
The canonical SMILES for 4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium is CC(C)(C)N1CC[N+](C)([O-])CC1.
What is the InChIKey of 4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium?
The InChIKey is MLSNZRBJCUAUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-9(2,3)10-5-7-11(4,12)8-6-10/h5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium?
4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium has a molecular weight of 172.27 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium is sourced from PubChem (CID 3614404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).