[chloro-bis(dimethylamino)methyl] methyl sulfate

C6H15ClN2O4S — CID 140514876

IUPAC[chloro-bis(dimethylamino)methyl] methyl sulfate
SMILESCOS(=O)(=O)OC(Cl)(N(C)C)N(C)C
InChIInChI=1S/C6H15ClN2O4S/c1-8(2)6(7,9(3)4)13-14(10,11)12-5/h1-5H3
InChIKeyFQDIAPOPFQYUMO-UHFFFAOYSA-N
MW246.72 g/mol
LogP-0.13
Rot. Bonds5

About [chloro-bis(dimethylamino)methyl] methyl sulfate

[chloro-bis(dimethylamino)methyl] methyl sulfate (PubChem CID 140514876) has the molecular formula C6H15ClN2O4S and a molecular weight of 246.72 g/mol. Its IUPAC name is [chloro-bis(dimethylamino)methyl] methyl sulfate.

Molecular Properties

Compound Name[chloro-bis(dimethylamino)methyl] methyl sulfate
PubChem CID140514876
Molecular FormulaC6H15ClN2O4S
Molecular Weight246.72 g/mol
Exact Mass246.04
IUPAC Name[chloro-bis(dimethylamino)methyl] methyl sulfate
SMILESCOS(=O)(=O)OC(Cl)(N(C)C)N(C)C
InChIInChI=1S/C6H15ClN2O4S/c1-8(2)6(7,9(3)4)13-14(10,11)12-5/h1-5H3
InChIKeyFQDIAPOPFQYUMO-UHFFFAOYSA-N
XLogP-0.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [chloro-bis(dimethylamino)methyl] methyl sulfate?
The IUPAC name of [chloro-bis(dimethylamino)methyl] methyl sulfate (CID 140514876) is [chloro-bis(dimethylamino)methyl] methyl sulfate.
What is the SMILES notation for [chloro-bis(dimethylamino)methyl] methyl sulfate?
The canonical SMILES for [chloro-bis(dimethylamino)methyl] methyl sulfate is COS(=O)(=O)OC(Cl)(N(C)C)N(C)C.
What is the InChIKey of [chloro-bis(dimethylamino)methyl] methyl sulfate?
The InChIKey is FQDIAPOPFQYUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15ClN2O4S/c1-8(2)6(7,9(3)4)13-14(10,11)12-5/h1-5H3.
What are the key properties of [chloro-bis(dimethylamino)methyl] methyl sulfate?
[chloro-bis(dimethylamino)methyl] methyl sulfate has a molecular weight of 246.72 g/mol, XLogP of -0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-bis(dimethylamino)methyl] methyl sulfate is sourced from PubChem (CID 140514876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).