methyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium

C10H21NO6S — CID 3038546

IUPACmethyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium
SMILESC=CC(=O)OCC(C)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18NO2.CH4O4S/c1-6-9(11)12-7-8(2)10(3,4)5;1-5-6(2,3)4/h6,8H,1,7H2,2-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMXUSWWKXIPNEQJ-UHFFFAOYSA-M
MW283.35 g/mol
LogP-0.10
Rot. Bonds5

About methyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium

methyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium (PubChem CID 3038546) has the molecular formula C10H21NO6S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium.

Molecular Properties

Compound Namemethyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium
PubChem CID3038546
Molecular FormulaC10H21NO6S
Molecular Weight283.35 g/mol
Exact Mass283.11
IUPAC Namemethyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium
SMILESC=CC(=O)OCC(C)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18NO2.CH4O4S/c1-6-9(11)12-7-8(2)10(3,4)5;1-5-6(2,3)4/h6,8H,1,7H2,2-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMXUSWWKXIPNEQJ-UHFFFAOYSA-M
XLogP-0.10
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 ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium?
The IUPAC name of methyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium (CID 3038546) is methyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium.
What is the SMILES notation for methyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium?
The canonical SMILES for methyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium is C=CC(=O)OCC(C)[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium?
The InChIKey is MXUSWWKXIPNEQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.CH4O4S/c1-6-9(11)12-7-8(2)10(3,4)5;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 methyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium?
methyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium has a molecular weight of 283.35 g/mol, XLogP of -0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium is sourced from PubChem (CID 3038546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).