ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate

C11H27NO5S — CID 174657208

IUPACethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate
SMILESCCCCC[N+](C)(CC)CCO.COS(=O)(=O)[O-]
InChIInChI=1S/C10H24NO.CH4O4S/c1-4-6-7-8-11(3,5-2)9-10-12;1-5-6(2,3)4/h12H,4-10H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMSDQLLAZBMEDGT-UHFFFAOYSA-M
MW285.41 g/mol
LogP0.73
Rot. Bonds8

About ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate

ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate (PubChem CID 174657208) has the molecular formula C11H27NO5S and a molecular weight of 285.41 g/mol. Its IUPAC name is ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate.

Molecular Properties

Compound Nameethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate
PubChem CID174657208
Molecular FormulaC11H27NO5S
Molecular Weight285.41 g/mol
Exact Mass285.16
IUPAC Nameethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate
SMILESCCCCC[N+](C)(CC)CCO.COS(=O)(=O)[O-]
InChIInChI=1S/C10H24NO.CH4O4S/c1-4-6-7-8-11(3,5-2)9-10-12;1-5-6(2,3)4/h12H,4-10H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMSDQLLAZBMEDGT-UHFFFAOYSA-M
XLogP0.73
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
CID 175018005
ethyl-hexyl-(2-hydroxyethyl)-methylazanium
CID 150177845
bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate
CID 87899809
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
ethyl-dihexadecyl-hydroxyazanium;methyl sulfate
CID 22121726
ethyl-methyl-propyl-undecylazanium;ethyl sulfate
CID 158020209
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate
CID 139902801
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302

Frequently Asked Questions

What is the IUPAC name of ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate?
The IUPAC name of ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate (CID 174657208) is ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate.
What is the SMILES notation for ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate?
The canonical SMILES for ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate is CCCCC[N+](C)(CC)CCO.COS(=O)(=O)[O-].
What is the InChIKey of ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate?
The InChIKey is MSDQLLAZBMEDGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H24NO.CH4O4S/c1-4-6-7-8-11(3,5-2)9-10-12;1-5-6(2,3)4/h12H,4-10H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate?
ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate has a molecular weight of 285.41 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate is sourced from PubChem (CID 174657208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).