N,N-diethoxymethanamine;methyl hydrogen sulfate

C6H17NO6S — CID 173043351

IUPACN,N-diethoxymethanamine;methyl hydrogen sulfate
SMILESCCON(C)OCC.COS(=O)(=O)O
InChIInChI=1S/C5H13NO2.CH4O4S/c1-4-7-6(3)8-5-2;1-5-6(2,3)4/h4-5H2,1-3H3;1H3,(H,2,3,4)
InChIKeyKHAMWUJSFTWRRR-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.26
Rot. Bonds5

About N,N-diethoxymethanamine;methyl hydrogen sulfate

N,N-diethoxymethanamine;methyl hydrogen sulfate (PubChem CID 173043351) has the molecular formula C6H17NO6S and a molecular weight of 231.27 g/mol. Its IUPAC name is N,N-diethoxymethanamine;methyl hydrogen sulfate.

Molecular Properties

Compound NameN,N-diethoxymethanamine;methyl hydrogen sulfate
PubChem CID173043351
Molecular FormulaC6H17NO6S
Molecular Weight231.27 g/mol
Exact Mass231.08
IUPAC NameN,N-diethoxymethanamine;methyl hydrogen sulfate
SMILESCCON(C)OCC.COS(=O)(=O)O
InChIInChI=1S/C5H13NO2.CH4O4S/c1-4-7-6(3)8-5-2;1-5-6(2,3)4/h4-5H2,1-3H3;1H3,(H,2,3,4)
InChIKeyKHAMWUJSFTWRRR-UHFFFAOYSA-N
XLogP0.26
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylpropan-1-amine;methyl hydrogen sulfate
CID 174895397
N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate
CID 174388145
methyl hydrogen sulfate;hydrobromide
CID 87338714
copper;methyl hydrogen sulfate
CID 175275891
N-ethylethanamine;methyl hydrogen sulfate
CID 88690329
N,N-dimethylmethanamine;methyl hydrogen sulfate;N-methylpropan-1-amine
CID 174472980
ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate
CID 173151117
azane;ethene;methyl hydrogen sulfate
CID 175445348
methyl hydrogen sulfate;oxalonitrile
CID 161128067
ethyl hydrogen sulfate
CID 6004
methyl hydrogen sulfate;oxalic acid
CID 88784416
methyl hydrogen sulfate;N-propylhydroxylamine
CID 173272383

Frequently Asked Questions

What is the IUPAC name of N,N-diethoxymethanamine;methyl hydrogen sulfate?
The IUPAC name of N,N-diethoxymethanamine;methyl hydrogen sulfate (CID 173043351) is N,N-diethoxymethanamine;methyl hydrogen sulfate.
What is the SMILES notation for N,N-diethoxymethanamine;methyl hydrogen sulfate?
The canonical SMILES for N,N-diethoxymethanamine;methyl hydrogen sulfate is CCON(C)OCC.COS(=O)(=O)O.
What is the InChIKey of N,N-diethoxymethanamine;methyl hydrogen sulfate?
The InChIKey is KHAMWUJSFTWRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2.CH4O4S/c1-4-7-6(3)8-5-2;1-5-6(2,3)4/h4-5H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of N,N-diethoxymethanamine;methyl hydrogen sulfate?
N,N-diethoxymethanamine;methyl hydrogen sulfate has a molecular weight of 231.27 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethoxymethanamine;methyl hydrogen sulfate is sourced from PubChem (CID 173043351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).