[carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium

C7H17N2O6S+ — CID 90812554

IUPAC[carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium
SMILESCN(C)OC(C(=O)O)([N+](C)(C)C)S(=O)(=O)O
InChIInChI=1S/C7H16N2O6S/c1-8(2)15-7(6(10)11,9(3,4)5)16(12,13)14/h1-5H3,(H-,10,11,12,13,14)/p+1
InChIKeyZLJUYCAGHMRACU-UHFFFAOYSA-O
MW257.29 g/mol
LogP-1.19
Rot. Bonds5

About [carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium

[carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium (PubChem CID 90812554) has the molecular formula C7H17N2O6S+ and a molecular weight of 257.29 g/mol. Its IUPAC name is [carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium.

Molecular Properties

Compound Name[carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium
PubChem CID90812554
Molecular FormulaC7H17N2O6S+
Molecular Weight257.29 g/mol
Exact Mass257.08
IUPAC Name[carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium
SMILESCN(C)OC(C(=O)O)([N+](C)(C)C)S(=O)(=O)O
InChIInChI=1S/C7H16N2O6S/c1-8(2)15-7(6(10)11,9(3,4)5)16(12,13)14/h1-5H3,(H-,10,11,12,13,14)/p+1
InChIKeyZLJUYCAGHMRACU-UHFFFAOYSA-O
XLogP-1.19
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 [carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium?
The IUPAC name of [carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium (CID 90812554) is [carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium.
What is the SMILES notation for [carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium?
The canonical SMILES for [carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium is CN(C)OC(C(=O)O)([N+](C)(C)C)S(=O)(=O)O.
What is the InChIKey of [carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium?
The InChIKey is ZLJUYCAGHMRACU-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16N2O6S/c1-8(2)15-7(6(10)11,9(3,4)5)16(12,13)14/h1-5H3,(H-,10,11,12,13,14)/p+1.
What are the key properties of [carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium?
[carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium has a molecular weight of 257.29 g/mol, XLogP of -1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy-(dimethylaminooxy)-sulfomethyl]-trimethylazanium is sourced from PubChem (CID 90812554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).