methyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C13H26N2O7S — CID 19005305

IUPACmethyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)C.C=CC(N)=O.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18NO2.C3H5NO.CH4O4S/c1-8(2)9(11)12-7-6-10(3,4)5;1-2-3(4)5;1-5-6(2,3)4/h1,6-7H2,2-5H3;2H,1H2,(H2,4,5);1H3,(H,2,3,4)/q+1;;/p-1
InChIKeyKDWVVKPUUIKFCO-UHFFFAOYSA-M
MW354.43 g/mol
LogP-0.44
Rot. Bonds6

About methyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

methyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 19005305) has the molecular formula C13H26N2O7S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Namemethyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID19005305
Molecular FormulaC13H26N2O7S
Molecular Weight354.43 g/mol
Exact Mass354.15
IUPAC Namemethyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)C.C=CC(N)=O.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18NO2.C3H5NO.CH4O4S/c1-8(2)9(11)12-7-6-10(3,4)5;1-2-3(4)5;1-5-6(2,3)4/h1,6-7H2,2-5H3;2H,1H2,(H2,4,5);1H3,(H,2,3,4)/q+1;;/p-1
InChIKeyKDWVVKPUUIKFCO-UHFFFAOYSA-M
XLogP-0.44
TPSA135.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of methyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 19005305) is methyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for methyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for methyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCC[N+](C)(C)C.C=CC(N)=O.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is KDWVVKPUUIKFCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.C3H5NO.CH4O4S/c1-8(2)9(11)12-7-6-10(3,4)5;1-2-3(4)5;1-5-6(2,3)4/h1,6-7H2,2-5H3;2H,1H2,(H2,4,5);1H3,(H,2,3,4)/q+1;;/p-1.
What are the key properties of methyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
methyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 354.43 g/mol, XLogP of -0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;prop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 19005305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).