dimethyl sulfate;N-ethoxy-N-pentoxyethanamine

C11H27NO6S — CID 175242999

IUPACdimethyl sulfate;N-ethoxy-N-pentoxyethanamine
SMILESCCCCCON(CC)OCC.COS(=O)(=O)OC
InChIInChI=1S/C9H21NO2.C2H6O4S/c1-4-7-8-9-12-10(5-2)11-6-3;1-5-7(3,4)6-2/h4-9H2,1-3H3;1-2H3
InChIKeyYPWSFBQLLSNDIJ-UHFFFAOYSA-N
MW301.40 g/mol
LogP1.91
Rot. Bonds10

About dimethyl sulfate;N-ethoxy-N-pentoxyethanamine

dimethyl sulfate;N-ethoxy-N-pentoxyethanamine (PubChem CID 175242999) has the molecular formula C11H27NO6S and a molecular weight of 301.40 g/mol. Its IUPAC name is dimethyl sulfate;N-ethoxy-N-pentoxyethanamine.

Molecular Properties

Compound Namedimethyl sulfate;N-ethoxy-N-pentoxyethanamine
PubChem CID175242999
Molecular FormulaC11H27NO6S
Molecular Weight301.40 g/mol
Exact Mass301.16
IUPAC Namedimethyl sulfate;N-ethoxy-N-pentoxyethanamine
SMILESCCCCCON(CC)OCC.COS(=O)(=O)OC
InChIInChI=1S/C9H21NO2.C2H6O4S/c1-4-7-8-9-12-10(5-2)11-6-3;1-5-7(3,4)6-2/h4-9H2,1-3H3;1-2H3
InChIKeyYPWSFBQLLSNDIJ-UHFFFAOYSA-N
XLogP1.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 158400651
CID 158400651
azane;methyl octadecyl sulfate
CID 89401609
dimethyl sulfate;octadecan-1-amine
CID 174658904
N,N-didecoxybutan-1-amine
CID 57054979
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
ethyl octyl sulfate
CID 22483719
azanium didodecyl sulfate
CID 23617704
magnesium dihexyl sulfate
CID 21125103
butyl hexadecyl sulfate
CID 174632644
sodium dihexadecyl sulfate
CID 23616668
CID 86609602
CID 86609602

Frequently Asked Questions

What is the IUPAC name of dimethyl sulfate;N-ethoxy-N-pentoxyethanamine?
The IUPAC name of dimethyl sulfate;N-ethoxy-N-pentoxyethanamine (CID 175242999) is dimethyl sulfate;N-ethoxy-N-pentoxyethanamine.
What is the SMILES notation for dimethyl sulfate;N-ethoxy-N-pentoxyethanamine?
The canonical SMILES for dimethyl sulfate;N-ethoxy-N-pentoxyethanamine is CCCCCON(CC)OCC.COS(=O)(=O)OC.
What is the InChIKey of dimethyl sulfate;N-ethoxy-N-pentoxyethanamine?
The InChIKey is YPWSFBQLLSNDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2.C2H6O4S/c1-4-7-8-9-12-10(5-2)11-6-3;1-5-7(3,4)6-2/h4-9H2,1-3H3;1-2H3.
What are the key properties of dimethyl sulfate;N-ethoxy-N-pentoxyethanamine?
dimethyl sulfate;N-ethoxy-N-pentoxyethanamine has a molecular weight of 301.40 g/mol, XLogP of 1.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl sulfate;N-ethoxy-N-pentoxyethanamine is sourced from PubChem (CID 175242999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).