N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid

C9H23NO5S — CID 175446284

IUPACN,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid
SMILESCCN(CC)CC.O=S(=O)(O)CC(O)CO
InChIInChI=1S/C6H15N.C3H8O5S/c1-4-7(5-2)6-3;4-1-3(5)2-9(6,7)8/h4-6H2,1-3H3;3-5H,1-2H2,(H,6,7,8)
InChIKeyRVHSEELNMWTWSG-UHFFFAOYSA-N
MW257.35 g/mol
LogP-0.42
Rot. Bonds6

About N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid

N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid (PubChem CID 175446284) has the molecular formula C9H23NO5S and a molecular weight of 257.35 g/mol. Its IUPAC name is N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid
PubChem CID175446284
Molecular FormulaC9H23NO5S
Molecular Weight257.35 g/mol
Exact Mass257.13
IUPAC NameN,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid
SMILESCCN(CC)CC.O=S(=O)(O)CC(O)CO
InChIInChI=1S/C6H15N.C3H8O5S/c1-4-7(5-2)6-3;4-1-3(5)2-9(6,7)8/h4-6H2,1-3H3;3-5H,1-2H2,(H,6,7,8)
InChIKeyRVHSEELNMWTWSG-UHFFFAOYSA-N
XLogP-0.42
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylethanamine;ethanesulfonic acid
CID 86151336
tetradecakis(N,N-diethylethanamine);sulfuric acid
CID 173427805
(2R)-3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 7157234
methanesulfonic acid;propane-1,2,3-triol
CID 71359937
N,N-diethylethanamine;methanesulfonic acid;hydrochloride
CID 87836130
sodium;N,N-diethylethanamine;hydride;sulfuric acid
CID 175161675
3-(diethylamino)propane-1,2-diol;hydrochloride
CID 174870807
CID 87204647
CID 87204647
CID 162336285
CID 162336285
ethanesulfonic acid;piperazine;propane-1,2,3-triol
CID 174867794
(2R)-3-amino-2-hydroxypropane-1-sulfonic acid
CID 154444546
phosphoric acid;propane-1,2,3-triol;sulfuric acid
CID 158330502

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid?
The IUPAC name of N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid (CID 175446284) is N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid?
The canonical SMILES for N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid is CCN(CC)CC.O=S(=O)(O)CC(O)CO.
What is the InChIKey of N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid?
The InChIKey is RVHSEELNMWTWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C3H8O5S/c1-4-7(5-2)6-3;4-1-3(5)2-9(6,7)8/h4-6H2,1-3H3;3-5H,1-2H2,(H,6,7,8).
What are the key properties of N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid?
N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid has a molecular weight of 257.35 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid is sourced from PubChem (CID 175446284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).