carboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate

C7H17NO7S — CID 87326641

IUPACcarboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate
SMILESCC[N+](C)(CCO)C(=O)O.COS(=O)(=O)[O-]
InChIInChI=1S/C6H13NO3.CH4O4S/c1-3-7(2,4-5-8)6(9)10;1-5-6(2,3)4/h8H,3-5H2,1-2H3;1H3,(H,2,3,4)
InChIKeyMDMNIICGHATLDN-UHFFFAOYSA-N
MW259.28 g/mol
LogP-0.78
Rot. Bonds4

About carboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate

carboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate (PubChem CID 87326641) has the molecular formula C7H17NO7S and a molecular weight of 259.28 g/mol. Its IUPAC name is carboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate.

Molecular Properties

Compound Namecarboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate
PubChem CID87326641
Molecular FormulaC7H17NO7S
Molecular Weight259.28 g/mol
Exact Mass259.07
IUPAC Namecarboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate
SMILESCC[N+](C)(CCO)C(=O)O.COS(=O)(=O)[O-]
InChIInChI=1S/C6H13NO3.CH4O4S/c1-3-7(2,4-5-8)6(9)10;1-5-6(2,3)4/h8H,3-5H2,1-2H3;1H3,(H,2,3,4)
InChIKeyMDMNIICGHATLDN-UHFFFAOYSA-N
XLogP-0.78
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate
CID 174657208
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
methyl sulfate;tris(2-hydroxyethoxy)-methylazanium
CID 87130056
ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate
CID 175921455
bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate
CID 87575091
3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 139978483
ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate
CID 88964726
4-carboxypent-3-enyl(trimethyl)azanium;methyl sulfate
CID 141312726
ethyl-dihexadecyl-hydroxyazanium;methyl sulfate
CID 22121726
bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate
CID 161461580
ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate
CID 89482961
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523

Frequently Asked Questions

What is the IUPAC name of carboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate?
The IUPAC name of carboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate (CID 87326641) is carboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate.
What is the SMILES notation for carboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate?
The canonical SMILES for carboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate is CC[N+](C)(CCO)C(=O)O.COS(=O)(=O)[O-].
What is the InChIKey of carboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate?
The InChIKey is MDMNIICGHATLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3.CH4O4S/c1-3-7(2,4-5-8)6(9)10;1-5-6(2,3)4/h8H,3-5H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of carboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate?
carboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate has a molecular weight of 259.28 g/mol, XLogP of -0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate is sourced from PubChem (CID 87326641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).