4-hexylpiperazine-1-sulfinate

C10H21N2O2S- — CID 57000736

IUPAC4-hexylpiperazine-1-sulfinate
SMILESCCCCCCN1CCN(S(=O)[O-])CC1
InChIInChI=1S/C10H22N2O2S/c1-2-3-4-5-6-11-7-9-12(10-8-11)15(13)14/h2-10H2,1H3,(H,13,14)/p-1
InChIKeyWENMAILLKMIPLG-UHFFFAOYSA-M
MW233.36 g/mol
LogP0.98
Rot. Bonds6

About 4-hexylpiperazine-1-sulfinate

4-hexylpiperazine-1-sulfinate (PubChem CID 57000736) has the molecular formula C10H21N2O2S- and a molecular weight of 233.36 g/mol. Its IUPAC name is 4-hexylpiperazine-1-sulfinate.

Molecular Properties

Compound Name4-hexylpiperazine-1-sulfinate
PubChem CID57000736
Molecular FormulaC10H21N2O2S-
Molecular Weight233.36 g/mol
Exact Mass233.13
IUPAC Name4-hexylpiperazine-1-sulfinate
SMILESCCCCCCN1CCN(S(=O)[O-])CC1
InChIInChI=1S/C10H22N2O2S/c1-2-3-4-5-6-11-7-9-12(10-8-11)15(13)14/h2-10H2,1H3,(H,13,14)/p-1
InChIKeyWENMAILLKMIPLG-UHFFFAOYSA-M
XLogP0.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexylpiperazine-1-sulfinate?
The IUPAC name of 4-hexylpiperazine-1-sulfinate (CID 57000736) is 4-hexylpiperazine-1-sulfinate.
What is the SMILES notation for 4-hexylpiperazine-1-sulfinate?
The canonical SMILES for 4-hexylpiperazine-1-sulfinate is CCCCCCN1CCN(S(=O)[O-])CC1.
What is the InChIKey of 4-hexylpiperazine-1-sulfinate?
The InChIKey is WENMAILLKMIPLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22N2O2S/c1-2-3-4-5-6-11-7-9-12(10-8-11)15(13)14/h2-10H2,1H3,(H,13,14)/p-1.
What are the key properties of 4-hexylpiperazine-1-sulfinate?
4-hexylpiperazine-1-sulfinate has a molecular weight of 233.36 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylpiperazine-1-sulfinate is sourced from PubChem (CID 57000736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).