methyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium

C10H21NO5S — CID 22165049

IUPACmethyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium
SMILESC=C(C)C(=O)C(C)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18NO.CH4O4S/c1-7(2)9(11)8(3)10(4,5)6;1-5-6(2,3)4/h8H,1H2,2-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyQMGYZYVQNHGETR-UHFFFAOYSA-M
MW267.35 g/mol
LogP0.32
Rot. Bonds4

About methyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium

methyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium (PubChem CID 22165049) has the molecular formula C10H21NO5S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium.

Molecular Properties

Compound Namemethyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium
PubChem CID22165049
Molecular FormulaC10H21NO5S
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC Namemethyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium
SMILESC=C(C)C(=O)C(C)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18NO.CH4O4S/c1-7(2)9(11)8(3)10(4,5)6;1-5-6(2,3)4/h8H,1H2,2-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyQMGYZYVQNHGETR-UHFFFAOYSA-M
XLogP0.32
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methyl-3-oxopent-4-en-2-yl)azanium?
The IUPAC name of methyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium (CID 22165049) is methyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium.
What is the SMILES notation for methyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium?
The canonical SMILES for methyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium is C=C(C)C(=O)C(C)[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium?
The InChIKey is QMGYZYVQNHGETR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO.CH4O4S/c1-7(2)9(11)8(3)10(4,5)6;1-5-6(2,3)4/h8H,1H2,2-6H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium?
methyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium has a molecular weight of 267.35 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;trimethyl-(4-methyl-3-oxopent-4-en-2-yl)azanium is sourced from PubChem (CID 22165049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).