N,N-dimethylethanamine;ethyl prop-2-enyl sulfate

C9H21NO4S — CID 87856591

IUPACN,N-dimethylethanamine;ethyl prop-2-enyl sulfate
SMILESC=CCOS(=O)(=O)OCC.CCN(C)C
InChIInChI=1S/C5H10O4S.C4H11N/c1-3-5-9-10(6,7)8-4-2;1-4-5(2)3/h3H,1,4-5H2,2H3;4H2,1-3H3
InChIKeyWGSHRVSLFLODQN-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.04
Rot. Bonds6

About N,N-dimethylethanamine;ethyl prop-2-enyl sulfate

N,N-dimethylethanamine;ethyl prop-2-enyl sulfate (PubChem CID 87856591) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is N,N-dimethylethanamine;ethyl prop-2-enyl sulfate.

Molecular Properties

Compound NameN,N-dimethylethanamine;ethyl prop-2-enyl sulfate
PubChem CID87856591
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC NameN,N-dimethylethanamine;ethyl prop-2-enyl sulfate
SMILESC=CCOS(=O)(=O)OCC.CCN(C)C
InChIInChI=1S/C5H10O4S.C4H11N/c1-3-5-9-10(6,7)8-4-2;1-4-5(2)3/h3H,1,4-5H2,2H3;4H2,1-3H3
InChIKeyWGSHRVSLFLODQN-UHFFFAOYSA-N
XLogP1.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-dimethylethanamine;ethyl prop-2-enyl sulfate 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

sodium;ethyl prop-2-enyl sulfate;hydride
CID 173210575
ethoxy prop-2-enyl sulfate
CID 87065036
diethyl sulfate;sulfuric acid
CID 158458335
CID 159839688
CID 159839688
prop-2-enyl 2-propoxyethyl sulfate
CID 87060829
diethyl sulfate;iodoethane
CID 157176238
ethyl 3-prop-2-enylhex-5-enyl sulfate
CID 146585817
2-aminoethanol;ethoxy prop-2-enyl sulfate
CID 90391642
azane;3-ethoxyprop-1-ene;sulfuric acid
CID 175196080
nitroso prop-2-enyl sulfate
CID 151816255
prop-2-enyl pent-1-ene-1-sulfonate
CID 123535532
ethyl propyl sulfate;hydrochloride
CID 175489043

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylethanamine;ethyl prop-2-enyl sulfate?
The IUPAC name of N,N-dimethylethanamine;ethyl prop-2-enyl sulfate (CID 87856591) is N,N-dimethylethanamine;ethyl prop-2-enyl sulfate.
What is the SMILES notation for N,N-dimethylethanamine;ethyl prop-2-enyl sulfate?
The canonical SMILES for N,N-dimethylethanamine;ethyl prop-2-enyl sulfate is C=CCOS(=O)(=O)OCC.CCN(C)C.
What is the InChIKey of N,N-dimethylethanamine;ethyl prop-2-enyl sulfate?
The InChIKey is WGSHRVSLFLODQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S.C4H11N/c1-3-5-9-10(6,7)8-4-2;1-4-5(2)3/h3H,1,4-5H2,2H3;4H2,1-3H3.
What are the key properties of N,N-dimethylethanamine;ethyl prop-2-enyl sulfate?
N,N-dimethylethanamine;ethyl prop-2-enyl sulfate has a molecular weight of 239.34 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylethanamine;ethyl prop-2-enyl sulfate is sourced from PubChem (CID 87856591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).