N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid

C10H23NO3S — CID 174514420

IUPACN,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid
SMILESC=C(C)CS(=O)(=O)O.CCN(CC)CC
InChIInChI=1S/C6H15N.C4H8O3S/c1-4-7(5-2)6-3;1-4(2)3-8(5,6)7/h4-6H2,1-3H3;1,3H2,2H3,(H,5,6,7)
InChIKeyOMSYTPZQELKDCB-UHFFFAOYSA-N
MW237.36 g/mol
LogP1.80
Rot. Bonds5

About N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid

N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid (PubChem CID 174514420) has the molecular formula C10H23NO3S and a molecular weight of 237.36 g/mol. Its IUPAC name is N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid
PubChem CID174514420
Molecular FormulaC10H23NO3S
Molecular Weight237.36 g/mol
Exact Mass237.14
IUPAC NameN,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid
SMILESC=C(C)CS(=O)(=O)O.CCN(CC)CC
InChIInChI=1S/C6H15N.C4H8O3S/c1-4-7(5-2)6-3;1-4(2)3-8(5,6)7/h4-6H2,1-3H3;1,3H2,2H3,(H,5,6,7)
InChIKeyOMSYTPZQELKDCB-UHFFFAOYSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylprop-2-ene-1-sulfonic acid;yttrium
CID 20670845
magnesium;hydride;2-methylprop-2-ene-1-sulfonic acid
CID 174879880
calcium;hydride;2-methylprop-2-ene-1-sulfonic acid
CID 174879873
N,N-diethylethanamine;ethanesulfonic acid
CID 86151336
tetradecakis(N,N-diethylethanamine);sulfuric acid
CID 173427805
sodium;N,N-diethylethanamine;hydride;sulfuric acid
CID 175161675
N,N-diethylethanamine;methanesulfonic acid;hydrochloride
CID 87836130
2-methylprop-2-ene-1-sulfonic acid;pyridine
CID 87942262
1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid
CID 173379549
N,N-diethylethanamine;formaldehyde
CID 88603277
N,N-diethylethanamine;2-(dimethylamino)ethanesulfonic acid
CID 175940387
1-(diethylamino)propan-2-one;sulfuric acid
CID 87420843

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid?
The IUPAC name of N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid (CID 174514420) is N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid?
The canonical SMILES for N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid is C=C(C)CS(=O)(=O)O.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid?
The InChIKey is OMSYTPZQELKDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C4H8O3S/c1-4-7(5-2)6-3;1-4(2)3-8(5,6)7/h4-6H2,1-3H3;1,3H2,2H3,(H,5,6,7).
What are the key properties of N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid?
N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid has a molecular weight of 237.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid is sourced from PubChem (CID 174514420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).