1-piperazin-1-ylethanol;propane-1-sulfonic acid

C9H22N2O4S — CID 22495055

IUPAC1-piperazin-1-ylethanol;propane-1-sulfonic acid
SMILESCC(O)N1CCNCC1.CCCS(=O)(=O)O
InChIInChI=1S/C6H14N2O.C3H8O3S/c1-6(9)8-4-2-7-3-5-8;1-2-3-7(4,5)6/h6-7,9H,2-5H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyVCIDPEPRPJIAIH-UHFFFAOYSA-N
MW254.35 g/mol
LogP-0.49
Rot. Bonds3

About 1-piperazin-1-ylethanol;propane-1-sulfonic acid

1-piperazin-1-ylethanol;propane-1-sulfonic acid (PubChem CID 22495055) has the molecular formula C9H22N2O4S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-piperazin-1-ylethanol;propane-1-sulfonic acid.

Molecular Properties

Compound Name1-piperazin-1-ylethanol;propane-1-sulfonic acid
PubChem CID22495055
Molecular FormulaC9H22N2O4S
Molecular Weight254.35 g/mol
Exact Mass254.13
IUPAC Name1-piperazin-1-ylethanol;propane-1-sulfonic acid
SMILESCC(O)N1CCNCC1.CCCS(=O)(=O)O
InChIInChI=1S/C6H14N2O.C3H8O3S/c1-6(9)8-4-2-7-3-5-8;1-2-3-7(4,5)6/h6-7,9H,2-5H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyVCIDPEPRPJIAIH-UHFFFAOYSA-N
XLogP-0.49
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-piperazin-1-ylpropane-1-sulfonic acid
CID 19008585
morpholine;1-piperazin-1-ylethanol
CID 67676153
1-piperazin-1-ylpentane-1-sulfonic acid
CID 139490607
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid
CID 175177937
ethanesulfonic acid;1-ethylpiperazine
CID 18427549
3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid
CID 87724398
hydrazine;propane-1-sulfonic acid
CID 159325511
ethane-1,2-disulfonic acid;piperazine
CID 174840116
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
dioxetane;propane-1-sulfonic acid
CID 87756026

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-ylethanol;propane-1-sulfonic acid?
The IUPAC name of 1-piperazin-1-ylethanol;propane-1-sulfonic acid (CID 22495055) is 1-piperazin-1-ylethanol;propane-1-sulfonic acid.
What is the SMILES notation for 1-piperazin-1-ylethanol;propane-1-sulfonic acid?
The canonical SMILES for 1-piperazin-1-ylethanol;propane-1-sulfonic acid is CC(O)N1CCNCC1.CCCS(=O)(=O)O.
What is the InChIKey of 1-piperazin-1-ylethanol;propane-1-sulfonic acid?
The InChIKey is VCIDPEPRPJIAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O.C3H8O3S/c1-6(9)8-4-2-7-3-5-8;1-2-3-7(4,5)6/h6-7,9H,2-5H2,1H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of 1-piperazin-1-ylethanol;propane-1-sulfonic acid?
1-piperazin-1-ylethanol;propane-1-sulfonic acid has a molecular weight of 254.35 g/mol, XLogP of -0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-ylethanol;propane-1-sulfonic acid is sourced from PubChem (CID 22495055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).