ethyl(prop-2-enyl)azanium;ethyl sulfate

C7H17NO4S — CID 20536834

IUPACethyl(prop-2-enyl)azanium;ethyl sulfate
SMILESC=CC[NH2+]CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C5H11N.C2H6O4S/c1-3-5-6-4-2;1-2-6-7(3,4)5/h3,6H,1,4-5H2,2H3;2H2,1H3,(H,3,4,5)
InChIKeyYISNVURIPARVON-UHFFFAOYSA-N
MW211.28 g/mol
LogP-0.76
Rot. Bonds5

About ethyl(prop-2-enyl)azanium;ethyl sulfate

ethyl(prop-2-enyl)azanium;ethyl sulfate (PubChem CID 20536834) has the molecular formula C7H17NO4S and a molecular weight of 211.28 g/mol. Its IUPAC name is ethyl(prop-2-enyl)azanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl(prop-2-enyl)azanium;ethyl sulfate
PubChem CID20536834
Molecular FormulaC7H17NO4S
Molecular Weight211.28 g/mol
Exact Mass211.09
IUPAC Nameethyl(prop-2-enyl)azanium;ethyl sulfate
SMILESC=CC[NH2+]CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C5H11N.C2H6O4S/c1-3-5-6-4-2;1-2-6-7(3,4)5/h3,6H,1,4-5H2,2H3;2H2,1H3,(H,3,4,5)
InChIKeyYISNVURIPARVON-UHFFFAOYSA-N
XLogP-0.76
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 57361497
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CID 57361489
ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane
CID 175702679
ethyl sulfate;tetramethylphosphanium
CID 161050866
lithium prop-2-enyl sulfate
CID 87403119
ethyl sulfate;20-prop-2-enyltricos-22-enylazanium
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aluminum tris(prop-2-enyl sulfate)
CID 173336945
ethyl sulfate;triethyl(methyl)azanium
CID 118676380
ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)
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Frequently Asked Questions

What is the IUPAC name of ethyl(prop-2-enyl)azanium;ethyl sulfate?
The IUPAC name of ethyl(prop-2-enyl)azanium;ethyl sulfate (CID 20536834) is ethyl(prop-2-enyl)azanium;ethyl sulfate.
What is the SMILES notation for ethyl(prop-2-enyl)azanium;ethyl sulfate?
The canonical SMILES for ethyl(prop-2-enyl)azanium;ethyl sulfate is C=CC[NH2+]CC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl(prop-2-enyl)azanium;ethyl sulfate?
The InChIKey is YISNVURIPARVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C2H6O4S/c1-3-5-6-4-2;1-2-6-7(3,4)5/h3,6H,1,4-5H2,2H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl(prop-2-enyl)azanium;ethyl sulfate?
ethyl(prop-2-enyl)azanium;ethyl sulfate has a molecular weight of 211.28 g/mol, XLogP of -0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(prop-2-enyl)azanium;ethyl sulfate is sourced from PubChem (CID 20536834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).