2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid

C10H22N2O4S — CID 121405644

IUPAC2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid
SMILESCN1CCC(N(CCO)CCS(=O)(=O)O)CC1
InChIInChI=1S/C10H22N2O4S/c1-11-4-2-10(3-5-11)12(6-8-13)7-9-17(14,15)16/h10,13H,2-9H2,1H3,(H,14,15,16)
InChIKeyYRXJVZVDSSSOOI-UHFFFAOYSA-N
MW266.36 g/mol
LogP-0.74
Rot. Bonds6

About 2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid

2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid (PubChem CID 121405644) has the molecular formula C10H22N2O4S and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid
PubChem CID121405644
Molecular FormulaC10H22N2O4S
Molecular Weight266.36 g/mol
Exact Mass266.13
IUPAC Name2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid
SMILESCN1CCC(N(CCO)CCS(=O)(=O)O)CC1
InChIInChI=1S/C10H22N2O4S/c1-11-4-2-10(3-5-11)12(6-8-13)7-9-17(14,15)16/h10,13H,2-9H2,1H3,(H,14,15,16)
InChIKeyYRXJVZVDSSSOOI-UHFFFAOYSA-N
XLogP-0.74
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 18689241
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CID 20545777
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CID 23166986
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CID 66625195
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CID 68821540
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CID 68821541
CID 68821541

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid?
The IUPAC name of 2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid (CID 121405644) is 2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid is CN1CCC(N(CCO)CCS(=O)(=O)O)CC1.
What is the InChIKey of 2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid?
The InChIKey is YRXJVZVDSSSOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O4S/c1-11-4-2-10(3-5-11)12(6-8-13)7-9-17(14,15)16/h10,13H,2-9H2,1H3,(H,14,15,16).
What are the key properties of 2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid?
2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid has a molecular weight of 266.36 g/mol, XLogP of -0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]ethanesulfonic acid is sourced from PubChem (CID 121405644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).