methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate

C9H19NO6S — CID 87993839

IUPACmethyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate
SMILESC=C(CC[N+](C)(C)C)C(=O)[O-].COS(=O)(=O)O
InChIInChI=1S/C8H15NO2.CH4O4S/c1-7(8(10)11)5-6-9(2,3)4;1-5-6(2,3)4/h1,5-6H2,2-4H3;1H3,(H,2,3,4)
InChIKeyOINXZLJZEULHGK-UHFFFAOYSA-N
MW269.32 g/mol
LogP-1.18
Rot. Bonds5

About methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate

methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate (PubChem CID 87993839) has the molecular formula C9H19NO6S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Namemethyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate
PubChem CID87993839
Molecular FormulaC9H19NO6S
Molecular Weight269.32 g/mol
Exact Mass269.09
IUPAC Namemethyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate
SMILESC=C(CC[N+](C)(C)C)C(=O)[O-].COS(=O)(=O)O
InChIInChI=1S/C8H15NO2.CH4O4S/c1-7(8(10)11)5-6-9(2,3)4;1-5-6(2,3)4/h1,5-6H2,2-4H3;1H3,(H,2,3,4)
InChIKeyOINXZLJZEULHGK-UHFFFAOYSA-N
XLogP-1.18
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate?
The IUPAC name of methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate (CID 87993839) is methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate is C=C(CC[N+](C)(C)C)C(=O)[O-].COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate?
The InChIKey is OINXZLJZEULHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.CH4O4S/c1-7(8(10)11)5-6-9(2,3)4;1-5-6(2,3)4/h1,5-6H2,2-4H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate?
methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate has a molecular weight of 269.32 g/mol, XLogP of -1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 87993839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).