4-pentylpiperazine-1-sulfinate

C9H19N2O2S- — CID 57184185

IUPAC4-pentylpiperazine-1-sulfinate
SMILESCCCCCN1CCN(S(=O)[O-])CC1
InChIInChI=1S/C9H20N2O2S/c1-2-3-4-5-10-6-8-11(9-7-10)14(12)13/h2-9H2,1H3,(H,12,13)/p-1
InChIKeyUSHHTMHTWMSFHZ-UHFFFAOYSA-M
MW219.33 g/mol
LogP0.59
Rot. Bonds5

About 4-pentylpiperazine-1-sulfinate

4-pentylpiperazine-1-sulfinate (PubChem CID 57184185) has the molecular formula C9H19N2O2S- and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-pentylpiperazine-1-sulfinate.

Molecular Properties

Compound Name4-pentylpiperazine-1-sulfinate
PubChem CID57184185
Molecular FormulaC9H19N2O2S-
Molecular Weight219.33 g/mol
Exact Mass219.12
IUPAC Name4-pentylpiperazine-1-sulfinate
SMILESCCCCCN1CCN(S(=O)[O-])CC1
InChIInChI=1S/C9H20N2O2S/c1-2-3-4-5-10-6-8-11(9-7-10)14(12)13/h2-9H2,1H3,(H,12,13)/p-1
InChIKeyUSHHTMHTWMSFHZ-UHFFFAOYSA-M
XLogP0.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 50.59
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-pentylpiperazine-1-sulfinate?
The IUPAC name of 4-pentylpiperazine-1-sulfinate (CID 57184185) is 4-pentylpiperazine-1-sulfinate.
What is the SMILES notation for 4-pentylpiperazine-1-sulfinate?
The canonical SMILES for 4-pentylpiperazine-1-sulfinate is CCCCCN1CCN(S(=O)[O-])CC1.
What is the InChIKey of 4-pentylpiperazine-1-sulfinate?
The InChIKey is USHHTMHTWMSFHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N2O2S/c1-2-3-4-5-10-6-8-11(9-7-10)14(12)13/h2-9H2,1H3,(H,12,13)/p-1.
What are the key properties of 4-pentylpiperazine-1-sulfinate?
4-pentylpiperazine-1-sulfinate has a molecular weight of 219.33 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylpiperazine-1-sulfinate is sourced from PubChem (CID 57184185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).