ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate

C10H21NO6S — CID 141255584

IUPACethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate
SMILESC=CC(=O)OC(C)[N+](C)(C)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18NO2.CH4O4S/c1-6-9(11)12-8(3)10(4,5)7-2;1-5-6(2,3)4/h6,8H,1,7H2,2-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyZWZRPBBECSAYNT-UHFFFAOYSA-M
MW283.35 g/mol
LogP0.25
Rot. Bonds5

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

ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate (PubChem CID 141255584) has the molecular formula C10H21NO6S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate.

Molecular Properties

Compound Nameethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate
PubChem CID141255584
Molecular FormulaC10H21NO6S
Molecular Weight283.35 g/mol
Exact Mass283.11
IUPAC Nameethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate
SMILESC=CC(=O)OC(C)[N+](C)(C)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18NO2.CH4O4S/c1-6-9(11)12-8(3)10(4,5)7-2;1-5-6(2,3)4/h6,8H,1,7H2,2-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyZWZRPBBECSAYNT-UHFFFAOYSA-M
XLogP0.25
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.25
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-prop-2-enoyloxyethyl)azanium
CID 87985729
tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 175422863
decyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium
CID 171783669
dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 171783670
ethyl(trimethyl)azanium;methanesulfonate;methyl prop-2-enoate
CID 174712133
3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 160936400
ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate
CID 89482961
3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate
CID 134346480
dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 174865877
CID 172734708
CID 172734708
diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride
CID 87383107
ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide
CID 141243009

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate?
The IUPAC name of ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate (CID 141255584) is ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate.
What is the SMILES notation for ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate?
The canonical SMILES for ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate is C=CC(=O)OC(C)[N+](C)(C)CC.COS(=O)(=O)[O-].
What is the InChIKey of ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate?
The InChIKey is ZWZRPBBECSAYNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.CH4O4S/c1-6-9(11)12-8(3)10(4,5)7-2;1-5-6(2,3)4/h6,8H,1,7H2,2-5H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate?
ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate has a molecular weight of 283.35 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate is sourced from PubChem (CID 141255584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).