1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate

C9H20NO7S- — CID 169065701

IUPAC1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate
SMILESCCC(CO)N(CCO)CC(O)C(O)S(=O)(=O)[O-]
InChIInChI=1S/C9H21NO7S/c1-2-7(6-12)10(3-4-11)5-8(13)9(14)18(15,16)17/h7-9,11-14H,2-6H2,1H3,(H,15,16,17)/p-1
InChIKeyQIJMCIFXLLJQOG-UHFFFAOYSA-M
MW286.33 g/mol
LogP-2.72
Rot. Bonds9

About 1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate

1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate (PubChem CID 169065701) has the molecular formula C9H20NO7S- and a molecular weight of 286.33 g/mol. Its IUPAC name is 1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Name1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate
PubChem CID169065701
Molecular FormulaC9H20NO7S-
Molecular Weight286.33 g/mol
Exact Mass286.10
IUPAC Name1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate
SMILESCCC(CO)N(CCO)CC(O)C(O)S(=O)(=O)[O-]
InChIInChI=1S/C9H21NO7S/c1-2-7(6-12)10(3-4-11)5-8(13)9(14)18(15,16)17/h7-9,11-14H,2-6H2,1H3,(H,15,16,17)/p-1
InChIKeyQIJMCIFXLLJQOG-UHFFFAOYSA-M
XLogP-2.72
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-2.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid
CID 170223353
2-[ethyl(2-hydroxyethyl)amino]butan-1-ol
CID 87456981
1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid
CID 167409200
2-[(3-bromo-2-methylpropyl)-pentan-3-ylamino]ethanol
CID 64995595
1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate
CID 169065758
2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol
CID 63616990
2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate
CID 159321918
2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid
CID 162089252
sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate
CID 130127919
azane;2-[bis(2-hydroxyethyl)amino]tetradecan-1-ol;sulfuric acid
CID 174235324
3-[2-hydroxyethyl(pentan-3-yl)amino]-2-methylpropanehydrazide
CID 63585174
2-[2-ethylhexyl(pentan-3-yl)amino]ethanol
CID 55191905

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate?
The IUPAC name of 1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate (CID 169065701) is 1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate.
What is the SMILES notation for 1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate?
The canonical SMILES for 1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate is CCC(CO)N(CCO)CC(O)C(O)S(=O)(=O)[O-].
What is the InChIKey of 1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate?
The InChIKey is QIJMCIFXLLJQOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21NO7S/c1-2-7(6-12)10(3-4-11)5-8(13)9(14)18(15,16)17/h7-9,11-14H,2-6H2,1H3,(H,15,16,17)/p-1.
What are the key properties of 1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate?
1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate has a molecular weight of 286.33 g/mol, XLogP of -2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate is sourced from PubChem (CID 169065701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).