3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid

C12H26N2O4S — CID 175177937

IUPAC3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid
SMILESCCC(CC(C)O)CC(N1CCNCC1)S(=O)(=O)O
InChIInChI=1S/C12H26N2O4S/c1-3-11(8-10(2)15)9-12(19(16,17)18)14-6-4-13-5-7-14/h10-13,15H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyXOIYPLKSDQLMJL-UHFFFAOYSA-N
MW294.42 g/mol
LogP0.29
Rot. Bonds7

About 3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid

3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid (PubChem CID 175177937) has the molecular formula C12H26N2O4S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid.

Molecular Properties

Compound Name3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid
PubChem CID175177937
Molecular FormulaC12H26N2O4S
Molecular Weight294.42 g/mol
Exact Mass294.16
IUPAC Name3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid
SMILESCCC(CC(C)O)CC(N1CCNCC1)S(=O)(=O)O
InChIInChI=1S/C12H26N2O4S/c1-3-11(8-10(2)15)9-12(19(16,17)18)14-6-4-13-5-7-14/h10-13,15H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyXOIYPLKSDQLMJL-UHFFFAOYSA-N
XLogP0.29
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopentyl-N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]methanesulfonamide
CID 164635645
3-Hydroxy-1-piperazin-2-ylbutane-2-sulfonic acid
CID 87393543
1-Hydroxy-5-piperazin-1-ylpentane-3-sulfonic acid
CID 87410113
Ethanesulfonic acid;2-piperidin-4-ylethanol
CID 88652119
5-Hydroxy-1-piperazin-1-ylpentane-1-sulfonic acid
CID 91154151
4-Hydroxy-2-piperazin-2-ylbutane-1-sulfonic acid
CID 152004838
Sodium;2,5-dihydroxy-1-piperazin-1-ylpentane-1-sulfonic acid;hydride
CID 173563972
Ethyl 4-(2-hydroxyethyl)piperidine-2-sulfonate
CID 174689274
(1S)-2-methylsulfonyl-1-[(3S)-piperidin-3-yl]ethanol
CID 175631002
N-[2-[3-(1-hydroxyethyl)piperidin-1-yl]ethyl]ethanesulfonamide
CID 109851689
N-[2-[3-(1-hydroxyethyl)piperidin-1-yl]ethyl]methanesulfonamide
CID 109851691
N-[3-[3-(1-hydroxyethyl)piperidin-1-yl]propyl]ethanesulfonamide
CID 109883578

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid?
The IUPAC name of 3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid (CID 175177937) is 3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid.
What is the SMILES notation for 3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid?
The canonical SMILES for 3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid is CCC(CC(C)O)CC(N1CCNCC1)S(=O)(=O)O.
What is the InChIKey of 3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid?
The InChIKey is XOIYPLKSDQLMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4S/c1-3-11(8-10(2)15)9-12(19(16,17)18)14-6-4-13-5-7-14/h10-13,15H,3-9H2,1-2H3,(H,16,17,18).
What are the key properties of 3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid?
3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid has a molecular weight of 294.42 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid is sourced from PubChem (CID 175177937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).