2-(diethylamino)ethyl prop-2-enoate;sulfuric acid

C9H19NO6S — CID 88607399

IUPAC2-(diethylamino)ethyl prop-2-enoate;sulfuric acid
SMILESC=CC(=O)OCCN(CC)CC.O=S(=O)(O)O
InChIInChI=1S/C9H17NO2.H2O4S/c1-4-9(11)12-8-7-10(5-2)6-3;1-5(2,3)4/h4H,1,5-8H2,2-3H3;(H2,1,2,3,4)
InChIKeyGFGBNJCRJFJRLK-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.40
Rot. Bonds6

About 2-(diethylamino)ethyl prop-2-enoate;sulfuric acid

2-(diethylamino)ethyl prop-2-enoate;sulfuric acid (PubChem CID 88607399) has the molecular formula C9H19NO6S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(diethylamino)ethyl prop-2-enoate;sulfuric acid.

Molecular Properties

Compound Name2-(diethylamino)ethyl prop-2-enoate;sulfuric acid
PubChem CID88607399
Molecular FormulaC9H19NO6S
Molecular Weight269.32 g/mol
Exact Mass269.09
IUPAC Name2-(diethylamino)ethyl prop-2-enoate;sulfuric acid
SMILESC=CC(=O)OCCN(CC)CC.O=S(=O)(O)O
InChIInChI=1S/C9H17NO2.H2O4S/c1-4-9(11)12-8-7-10(5-2)6-3;1-5(2,3)4/h4H,1,5-8H2,2-3H3;(H2,1,2,3,4)
InChIKeyGFGBNJCRJFJRLK-UHFFFAOYSA-N
XLogP0.40
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(Diethylamino)ethyl acrylate
CID 17050
Ethanaminium, N-ethyl-N,N-dimethyl-2-((2-methyl-1-oxo-2-propen-1-yl)oxy)-, ethyl sulfate (1:1)
CID 83244
2-Propenoic acid, 2-methyl-, 2-(dimethylamino)ethyl ester, sulfate (1:?)
CID 6454987
2-(Acryloyloxy)ethyltrimethylammonium methyl sulfate
CID 83145
2-(Diethylamino)ethyl acrylate methyl sulfate
CID 89065
N-Ethyl-N,N-dimethyl-2-((1-oxo-2-propenyl)oxy)ethanaminium methyl sulfate
CID 72941646
Acryloylcholine
CID 83146
Ethanaminium, N,N-diethyl-N-methyl-2-((2-methyl-1-oxo-2-propen-1-yl)oxy)-, methyl sulfate (1:1)
CID 107538
2-Propenoic acid, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 117812
2-(Diethylamino)ethyl 2-methylprop-2-enoate;sulfuric acid
CID 6455631
(2-(Acryloyloxy)ethyl)diethylammonium hydrogen sulphate
CID 16205983
Diethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate
CID 91997070

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl prop-2-enoate;sulfuric acid?
The IUPAC name of 2-(diethylamino)ethyl prop-2-enoate;sulfuric acid (CID 88607399) is 2-(diethylamino)ethyl prop-2-enoate;sulfuric acid.
What is the SMILES notation for 2-(diethylamino)ethyl prop-2-enoate;sulfuric acid?
The canonical SMILES for 2-(diethylamino)ethyl prop-2-enoate;sulfuric acid is C=CC(=O)OCCN(CC)CC.O=S(=O)(O)O.
What is the InChIKey of 2-(diethylamino)ethyl prop-2-enoate;sulfuric acid?
The InChIKey is GFGBNJCRJFJRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.H2O4S/c1-4-9(11)12-8-7-10(5-2)6-3;1-5(2,3)4/h4H,1,5-8H2,2-3H3;(H2,1,2,3,4).
What are the key properties of 2-(diethylamino)ethyl prop-2-enoate;sulfuric acid?
2-(diethylamino)ethyl prop-2-enoate;sulfuric acid has a molecular weight of 269.32 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl prop-2-enoate;sulfuric acid is sourced from PubChem (CID 88607399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).