3-aminopropyl methyl sulfate;N,N-dimethylmethanamine

C7H20N2O4S — CID 175534169

IUPAC3-aminopropyl methyl sulfate;N,N-dimethylmethanamine
SMILESCN(C)C.COS(=O)(=O)OCCCN
InChIInChI=1S/C4H11NO4S.C3H9N/c1-8-10(6,7)9-4-2-3-5;1-4(2)3/h2-5H2,1H3;1-3H3
InChIKeyWFBNCSUEEGIUTM-UHFFFAOYSA-N
MW228.31 g/mol
LogP-0.58
Rot. Bonds5

About 3-aminopropyl methyl sulfate;N,N-dimethylmethanamine

3-aminopropyl methyl sulfate;N,N-dimethylmethanamine (PubChem CID 175534169) has the molecular formula C7H20N2O4S and a molecular weight of 228.31 g/mol. Its IUPAC name is 3-aminopropyl methyl sulfate;N,N-dimethylmethanamine.

Molecular Properties

Compound Name3-aminopropyl methyl sulfate;N,N-dimethylmethanamine
PubChem CID175534169
Molecular FormulaC7H20N2O4S
Molecular Weight228.31 g/mol
Exact Mass228.11
IUPAC Name3-aminopropyl methyl sulfate;N,N-dimethylmethanamine
SMILESCN(C)C.COS(=O)(=O)OCCCN
InChIInChI=1S/C4H11NO4S.C3H9N/c1-8-10(6,7)9-4-2-3-5;1-4(2)3/h2-5H2,1H3;1-3H3
InChIKeyWFBNCSUEEGIUTM-UHFFFAOYSA-N
XLogP-0.58
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl methyl sulfate
CID 54367099
CID 158400651
CID 158400651
azane;methyl octadecyl sulfate
CID 89401609
3-cyanopropyl methyl sulfate
CID 54357579
3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate
CID 170264532
methyl 2-sulfanylethyl sulfate
CID 58758404
methyl 4-methoxysulfonyloxybutanoate
CID 154641568
dimethyl sulfate;octadecan-1-amine
CID 174658904
azane;2-hydroxyethyl methyl sulfate
CID 87122976
3-aminopropyl sulfate;hydron
CID 173194212
2-aminoethyl dodecyl sulfate
CID 87208961
methyl 3-oxopropyl sulfate
CID 54346494

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl methyl sulfate;N,N-dimethylmethanamine?
The IUPAC name of 3-aminopropyl methyl sulfate;N,N-dimethylmethanamine (CID 175534169) is 3-aminopropyl methyl sulfate;N,N-dimethylmethanamine.
What is the SMILES notation for 3-aminopropyl methyl sulfate;N,N-dimethylmethanamine?
The canonical SMILES for 3-aminopropyl methyl sulfate;N,N-dimethylmethanamine is CN(C)C.COS(=O)(=O)OCCCN.
What is the InChIKey of 3-aminopropyl methyl sulfate;N,N-dimethylmethanamine?
The InChIKey is WFBNCSUEEGIUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO4S.C3H9N/c1-8-10(6,7)9-4-2-3-5;1-4(2)3/h2-5H2,1H3;1-3H3.
What are the key properties of 3-aminopropyl methyl sulfate;N,N-dimethylmethanamine?
3-aminopropyl methyl sulfate;N,N-dimethylmethanamine has a molecular weight of 228.31 g/mol, XLogP of -0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl methyl sulfate;N,N-dimethylmethanamine is sourced from PubChem (CID 175534169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).