[1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate

C7H15NO6S — CID 85295378

IUPAC[1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate
SMILESC[N+](C)(C)CC(CC(=O)O)OS(=O)(=O)[O-]
InChIInChI=1S/C7H15NO6S/c1-8(2,3)5-6(4-7(9)10)14-15(11,12)13/h6H,4-5H2,1-3H3,(H-,9,10,11,12,13)
InChIKeyHTLKVLPYYQCQCA-UHFFFAOYSA-N
MW241.26 g/mol
LogP-0.99
Rot. Bonds6

About [1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate

[1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate (PubChem CID 85295378) has the molecular formula C7H15NO6S and a molecular weight of 241.26 g/mol. Its IUPAC name is [1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate.

Molecular Properties

Compound Name[1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate
PubChem CID85295378
Molecular FormulaC7H15NO6S
Molecular Weight241.26 g/mol
Exact Mass241.06
IUPAC Name[1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate
SMILESC[N+](C)(C)CC(CC(=O)O)OS(=O)(=O)[O-]
InChIInChI=1S/C7H15NO6S/c1-8(2,3)5-6(4-7(9)10)14-15(11,12)13/h6H,4-5H2,1-3H3,(H-,9,10,11,12,13)
InChIKeyHTLKVLPYYQCQCA-UHFFFAOYSA-N
XLogP-0.99
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate?
The IUPAC name of [1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate (CID 85295378) is [1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate.
What is the SMILES notation for [1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate?
The canonical SMILES for [1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate is C[N+](C)(C)CC(CC(=O)O)OS(=O)(=O)[O-].
What is the InChIKey of [1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate?
The InChIKey is HTLKVLPYYQCQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO6S/c1-8(2,3)5-6(4-7(9)10)14-15(11,12)13/h6H,4-5H2,1-3H3,(H-,9,10,11,12,13).
What are the key properties of [1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate?
[1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate has a molecular weight of 241.26 g/mol, XLogP of -0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate is sourced from PubChem (CID 85295378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).