1-heptyl-1-oxidopiperazin-1-ium

C11H24N2O — CID 56612232

IUPAC1-heptyl-1-oxidopiperazin-1-ium
SMILESCCCCCCC[N+]1([O-])CCNCC1
InChIInChI=1S/C11H24N2O/c1-2-3-4-5-6-9-13(14)10-7-12-8-11-13/h12H,2-11H2,1H3
InChIKeyJURUVQKJFXEHCB-UHFFFAOYSA-N
MW200.33 g/mol
LogP1.87
Rot. Bonds6

About 1-heptyl-1-oxidopiperazin-1-ium

1-heptyl-1-oxidopiperazin-1-ium (PubChem CID 56612232) has the molecular formula C11H24N2O and a molecular weight of 200.33 g/mol. Its IUPAC name is 1-heptyl-1-oxidopiperazin-1-ium.

Molecular Properties

Compound Name1-heptyl-1-oxidopiperazin-1-ium
PubChem CID56612232
Molecular FormulaC11H24N2O
Molecular Weight200.33 g/mol
Exact Mass200.19
IUPAC Name1-heptyl-1-oxidopiperazin-1-ium
SMILESCCCCCCC[N+]1([O-])CCNCC1
InChIInChI=1S/C11H24N2O/c1-2-3-4-5-6-9-13(14)10-7-12-8-11-13/h12H,2-11H2,1H3
InChIKeyJURUVQKJFXEHCB-UHFFFAOYSA-N
XLogP1.87
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-1-oxidopiperazin-1-ium?
The IUPAC name of 1-heptyl-1-oxidopiperazin-1-ium (CID 56612232) is 1-heptyl-1-oxidopiperazin-1-ium.
What is the SMILES notation for 1-heptyl-1-oxidopiperazin-1-ium?
The canonical SMILES for 1-heptyl-1-oxidopiperazin-1-ium is CCCCCCC[N+]1([O-])CCNCC1.
What is the InChIKey of 1-heptyl-1-oxidopiperazin-1-ium?
The InChIKey is JURUVQKJFXEHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O/c1-2-3-4-5-6-9-13(14)10-7-12-8-11-13/h12H,2-11H2,1H3.
What are the key properties of 1-heptyl-1-oxidopiperazin-1-ium?
1-heptyl-1-oxidopiperazin-1-ium has a molecular weight of 200.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-1-oxidopiperazin-1-ium is sourced from PubChem (CID 56612232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).