bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate

C16H32N2O8S — CID 156858936

IUPACbis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate
SMILESC=C(C)C(=O)O[N+](C)(C)CC.C=C(C)C(=O)O[N+](C)(C)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H16NO2.H2O4S/c2*1-6-9(4,5)11-8(10)7(2)3;1-5(2,3)4/h2*2,6H2,1,3-5H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyRZRSTCIEVZIFKA-UHFFFAOYSA-L
MW412.51 g/mol
LogP0.90
Rot. Bonds6

About bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate

bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate (PubChem CID 156858936) has the molecular formula C16H32N2O8S and a molecular weight of 412.51 g/mol. Its IUPAC name is bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate.

Molecular Properties

Compound Namebis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate
PubChem CID156858936
Molecular FormulaC16H32N2O8S
Molecular Weight412.51 g/mol
Exact Mass412.19
IUPAC Namebis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate
SMILESC=C(C)C(=O)O[N+](C)(C)CC.C=C(C)C(=O)O[N+](C)(C)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H16NO2.H2O4S/c2*1-6-9(4,5)11-8(10)7(2)3;1-5(2,3)4/h2*2,6H2,1,3-5H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyRZRSTCIEVZIFKA-UHFFFAOYSA-L
XLogP0.90
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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

bis(diethyl-methyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium);sulfate
CID 174448437
butyl-dimethyl-(2-methylprop-2-enoyloxy)azanium bromide
CID 87218117
triethyl(2-methylprop-2-enoyloxy)azanium chloride
CID 22385402
acetyloxy-ethyl-dimethylazanium
CID 147551932
2-hydroxyethyl 2-methylprop-2-enoate sulfate
CID 20566074
diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
CID 159178640
bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate
CID 139839973
dimethyl-(2-methylprop-2-enoyloxy)-[(prop-2-enoylamino)methyl]azanium
CID 139672556
bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate
CID 19069947
ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate
CID 88828643
ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140549168
ethane;ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140517255

Frequently Asked Questions

What is the IUPAC name of bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate?
The IUPAC name of bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate (CID 156858936) is bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate.
What is the SMILES notation for bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate?
The canonical SMILES for bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate is C=C(C)C(=O)O[N+](C)(C)CC.C=C(C)C(=O)O[N+](C)(C)CC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate?
The InChIKey is RZRSTCIEVZIFKA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H16NO2.H2O4S/c2*1-6-9(4,5)11-8(10)7(2)3;1-5(2,3)4/h2*2,6H2,1,3-5H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate?
bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate has a molecular weight of 412.51 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl-dimethyl-(2-methylprop-2-enoyloxy)azanium);sulfate is sourced from PubChem (CID 156858936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).