1,1-bis(dimethylamino)ethyl methyl sulfate

C7H18N2O4S — CID 14896949

IUPAC1,1-bis(dimethylamino)ethyl methyl sulfate
SMILESCOS(=O)(=O)OC(C)(N(C)C)N(C)C
InChIInChI=1S/C7H18N2O4S/c1-7(8(2)3,9(4)5)13-14(10,11)12-6/h1-6H3
InChIKeyNSEDRFDZFATPJL-UHFFFAOYSA-N
MW226.30 g/mol
LogP-0.31
Rot. Bonds5

About 1,1-bis(dimethylamino)ethyl methyl sulfate

1,1-bis(dimethylamino)ethyl methyl sulfate (PubChem CID 14896949) has the molecular formula C7H18N2O4S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1,1-bis(dimethylamino)ethyl methyl sulfate.

Molecular Properties

Compound Name1,1-bis(dimethylamino)ethyl methyl sulfate
PubChem CID14896949
Molecular FormulaC7H18N2O4S
Molecular Weight226.30 g/mol
Exact Mass226.10
IUPAC Name1,1-bis(dimethylamino)ethyl methyl sulfate
SMILESCOS(=O)(=O)OC(C)(N(C)C)N(C)C
InChIInChI=1S/C7H18N2O4S/c1-7(8(2)3,9(4)5)13-14(10,11)12-6/h1-6H3
InChIKeyNSEDRFDZFATPJL-UHFFFAOYSA-N
XLogP-0.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(dimethylamino)ethyl methyl sulfate?
The IUPAC name of 1,1-bis(dimethylamino)ethyl methyl sulfate (CID 14896949) is 1,1-bis(dimethylamino)ethyl methyl sulfate.
What is the SMILES notation for 1,1-bis(dimethylamino)ethyl methyl sulfate?
The canonical SMILES for 1,1-bis(dimethylamino)ethyl methyl sulfate is COS(=O)(=O)OC(C)(N(C)C)N(C)C.
What is the InChIKey of 1,1-bis(dimethylamino)ethyl methyl sulfate?
The InChIKey is NSEDRFDZFATPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O4S/c1-7(8(2)3,9(4)5)13-14(10,11)12-6/h1-6H3.
What are the key properties of 1,1-bis(dimethylamino)ethyl methyl sulfate?
1,1-bis(dimethylamino)ethyl methyl sulfate has a molecular weight of 226.30 g/mol, XLogP of -0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(dimethylamino)ethyl methyl sulfate is sourced from PubChem (CID 14896949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).