2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate

C23H51NO5S — CID 88776127

IUPAC2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCC[NH2+]CC(O)O.CCCS(=O)(=O)[O-]
InChIInChI=1S/C20H43NO2.C3H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23;1-2-3-7(4,5)6/h20-23H,2-19H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyVCBGGNRWSBKEKT-UHFFFAOYSA-N
MW453.73 g/mol
LogP4.06
Rot. Bonds21

About 2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate

2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate (PubChem CID 88776127) has the molecular formula C23H51NO5S and a molecular weight of 453.73 g/mol. Its IUPAC name is 2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate.

Molecular Properties

Compound Name2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate
PubChem CID88776127
Molecular FormulaC23H51NO5S
Molecular Weight453.73 g/mol
Exact Mass453.35
IUPAC Name2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCC[NH2+]CC(O)O.CCCS(=O)(=O)[O-]
InChIInChI=1S/C20H43NO2.C3H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23;1-2-3-7(4,5)6/h20-23H,2-19H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyVCBGGNRWSBKEKT-UHFFFAOYSA-N
XLogP4.06
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.73
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium
CID 139792553
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
dodecylazanium;propane-1-sulfonate
CID 161057957
lithium propane-1-sulfonate
CID 131984534
potassium tridecane-1-sulfonate
CID 23711351
sodium dodecane-1-sulfonate
CID 23665726
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate?
The IUPAC name of 2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate (CID 88776127) is 2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate.
What is the SMILES notation for 2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate?
The canonical SMILES for 2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate is CCCCCCCCCCCCCCCCCC[NH2+]CC(O)O.CCCS(=O)(=O)[O-].
What is the InChIKey of 2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate?
The InChIKey is VCBGGNRWSBKEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO2.C3H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23;1-2-3-7(4,5)6/h20-23H,2-19H2,1H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of 2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate?
2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate has a molecular weight of 453.73 g/mol, XLogP of 4.06, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate is sourced from PubChem (CID 88776127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).