ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium

C13H27NO6S — CID 87985729

IUPACethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OC(C)[N+](CC)(CC)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C11H22NO2.C2H6O4S/c1-6-11(13)14-10(5)12(7-2,8-3)9-4;1-2-6-7(3,4)5/h6,10H,1,7-9H2,2-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyJOECGLBGTPSELK-UHFFFAOYSA-M
MW325.43 g/mol
LogP1.42
Rot. Bonds8

About ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium

ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium (PubChem CID 87985729) has the molecular formula C13H27NO6S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium.

Molecular Properties

Compound Nameethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium
PubChem CID87985729
Molecular FormulaC13H27NO6S
Molecular Weight325.43 g/mol
Exact Mass325.16
IUPAC Nameethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OC(C)[N+](CC)(CC)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C11H22NO2.C2H6O4S/c1-6-11(13)14-10(5)12(7-2,8-3)9-4;1-2-6-7(3,4)5/h6,10H,1,7-9H2,2-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyJOECGLBGTPSELK-UHFFFAOYSA-M
XLogP1.42
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.42
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140549168
ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate
CID 141255584
diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride
CID 87383107
tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 175422863
1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate
CID 174549517
ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane
CID 175702679
CID 172734708
CID 172734708
ethyl sulfate;yttrium(3+)
CID 57361497
ethyl sulfate;thulium(3+)
CID 25022214
cadmium(2+);ethyl sulfate
CID 57361489
ethyl sulfate;triethyl(methyl)azanium
CID 118676380
1-butan-2-ylsulfanylethyl prop-2-enoate
CID 146302842

Frequently Asked Questions

What is the IUPAC name of ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium?
The IUPAC name of ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium (CID 87985729) is ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium.
What is the SMILES notation for ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium?
The canonical SMILES for ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium is C=CC(=O)OC(C)[N+](CC)(CC)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium?
The InChIKey is JOECGLBGTPSELK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO2.C2H6O4S/c1-6-11(13)14-10(5)12(7-2,8-3)9-4;1-2-6-7(3,4)5/h6,10H,1,7-9H2,2-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium?
ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium has a molecular weight of 325.43 g/mol, XLogP of 1.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium is sourced from PubChem (CID 87985729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).