1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate

C9H19NO6S — CID 174549517

IUPAC1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate
SMILESC=CC(=O)OC(C)N(C)C.CCOS(=O)(=O)O
InChIInChI=1S/C7H13NO2.C2H6O4S/c1-5-7(9)10-6(2)8(3)4;1-2-6-7(3,4)5/h5-6H,1H2,2-4H3;2H2,1H3,(H,3,4,5)
InChIKeyXRINIISWCHINNK-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.45
Rot. Bonds5

About 1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate

1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate (PubChem CID 174549517) has the molecular formula C9H19NO6S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate.

Molecular Properties

Compound Name1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate
PubChem CID174549517
Molecular FormulaC9H19NO6S
Molecular Weight269.32 g/mol
Exact Mass269.09
IUPAC Name1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate
SMILESC=CC(=O)OC(C)N(C)C.CCOS(=O)(=O)O
InChIInChI=1S/C7H13NO2.C2H6O4S/c1-5-7(9)10-6(2)8(3)4;1-2-6-7(3,4)5/h5-6H,1H2,2-4H3;2H2,1H3,(H,3,4,5)
InChIKeyXRINIISWCHINNK-UHFFFAOYSA-N
XLogP0.45
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-aminopropanamide;1-(dimethylamino)ethyl prop-2-enoate
CID 174598026
1-(dimethylamino)ethyl prop-2-enoate;2-(methylamino)acetic acid
CID 174330894
[1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate
CID 174992318
(5-amino-5-methylhexan-3-yl) prop-2-enoate;ethyl hydrogen sulfate
CID 175031704
2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate
CID 174928512
ethyl hydrogen sulfate
CID 6004
ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium
CID 87985729
1-(dimethylamino)propyl prop-2-enoate;hydrofluoride
CID 173036316
CID 172734708
CID 172734708
1-(dimethylamino)prop-2-enyl prop-2-enoate
CID 87262615
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
N,N-dimethylmethanamine;1-iodoethyl prop-2-enoate
CID 87224963

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate?
The IUPAC name of 1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate (CID 174549517) is 1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate.
What is the SMILES notation for 1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate?
The canonical SMILES for 1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate is C=CC(=O)OC(C)N(C)C.CCOS(=O)(=O)O.
What is the InChIKey of 1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate?
The InChIKey is XRINIISWCHINNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C2H6O4S/c1-5-7(9)10-6(2)8(3)4;1-2-6-7(3,4)5/h5-6H,1H2,2-4H3;2H2,1H3,(H,3,4,5).
What are the key properties of 1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate?
1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate has a molecular weight of 269.32 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate is sourced from PubChem (CID 174549517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).