4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid

C10H23NO4S — CID 118351314

IUPAC4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid
SMILESCN(CCO)C(C)(C)CC(C)(C)S(=O)(=O)O
InChIInChI=1S/C10H23NO4S/c1-9(2,11(5)6-7-12)8-10(3,4)16(13,14)15/h12H,6-8H2,1-5H3,(H,13,14,15)
InChIKeyCMTSPVSHTXHHPJ-UHFFFAOYSA-N
MW253.36 g/mol
LogP0.75
Rot. Bonds6

About 4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid

4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid (PubChem CID 118351314) has the molecular formula C10H23NO4S and a molecular weight of 253.36 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid.

Molecular Properties

Compound Name4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid
PubChem CID118351314
Molecular FormulaC10H23NO4S
Molecular Weight253.36 g/mol
Exact Mass253.13
IUPAC Name4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid
SMILESCN(CCO)C(C)(C)CC(C)(C)S(=O)(=O)O
InChIInChI=1S/C10H23NO4S/c1-9(2,11(5)6-7-12)8-10(3,4)16(13,14)15/h12H,6-8H2,1-5H3,(H,13,14,15)
InChIKeyCMTSPVSHTXHHPJ-UHFFFAOYSA-N
XLogP0.75
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol
CID 143222915
2-(dimethylamino)ethanol;sulfuric acid
CID 11557415
2-[2-hydroxyethyl(methyl)amino]ethanol;sulfamic acid
CID 174686265
3-chloro-N-[2-[2-hydroxyethyl(methyl)amino]-2-methylpropyl]-2,2-dimethylpropanamide
CID 82108610
1,1,1-trifluoro-N-(2-hydroxyethyl)-N-methylmethanesulfonamide
CID 60961276
2-[2,2-dimethylpropyl(dimethylsulfamoyl)amino]ethanol
CID 84589913
2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-methylamino]ethanol
CID 110174748
2-[ethyl(2-hydroxyethyl)amino]ethanol;sulfuric acid
CID 19968816
3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]propanamide
CID 113238914
4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid
CID 89397530
2-[cyclopropylmethyl-(2-methyl-2-methylsulfonylpropyl)amino]ethanol
CID 115882332
3-(dimethylamino)propane-1,1,1-trisulfonic acid
CID 175235835

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid?
The IUPAC name of 4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid (CID 118351314) is 4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid.
What is the SMILES notation for 4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid?
The canonical SMILES for 4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid is CN(CCO)C(C)(C)CC(C)(C)S(=O)(=O)O.
What is the InChIKey of 4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid?
The InChIKey is CMTSPVSHTXHHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO4S/c1-9(2,11(5)6-7-12)8-10(3,4)16(13,14)15/h12H,6-8H2,1-5H3,(H,13,14,15).
What are the key properties of 4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid?
4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid has a molecular weight of 253.36 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(methyl)amino]-2,4-dimethylpentane-2-sulfonic acid is sourced from PubChem (CID 118351314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).