[1-(dimethylamino)-1-methoxypropyl] methyl sulfate

C7H17NO5S — CID 134894052

IUPAC[1-(dimethylamino)-1-methoxypropyl] methyl sulfate
SMILESCCC(OC)(OS(=O)(=O)OC)N(C)C
InChIInChI=1S/C7H17NO5S/c1-6-7(11-4,8(2)3)13-14(9,10)12-5/h6H2,1-5H3
InChIKeyGKMXCZYUYXPCLV-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.17
Rot. Bonds6

About [1-(dimethylamino)-1-methoxypropyl] methyl sulfate

[1-(dimethylamino)-1-methoxypropyl] methyl sulfate (PubChem CID 134894052) has the molecular formula C7H17NO5S and a molecular weight of 227.28 g/mol. Its IUPAC name is [1-(dimethylamino)-1-methoxypropyl] methyl sulfate.

Molecular Properties

Compound Name[1-(dimethylamino)-1-methoxypropyl] methyl sulfate
PubChem CID134894052
Molecular FormulaC7H17NO5S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name[1-(dimethylamino)-1-methoxypropyl] methyl sulfate
SMILESCCC(OC)(OS(=O)(=O)OC)N(C)C
InChIInChI=1S/C7H17NO5S/c1-6-7(11-4,8(2)3)13-14(9,10)12-5/h6H2,1-5H3
InChIKeyGKMXCZYUYXPCLV-UHFFFAOYSA-N
XLogP0.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.17
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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Related Compounds

azane;methyl 2-methylbutan-2-yl sulfate
CID 174528913
[2-(dimethylamino)-2,2-dimethoxyethyl]-trimethylazanium
CID 12902130
bis(N,N-dimethylmethanamine);dimethyl sulfate;sulfuric acid
CID 174527843
CID 86609602
CID 86609602
N-butyl-N-(1,1-dimethoxypropyl)butan-1-amine
CID 173044621
azane;N,N-dimethylmethanamine;1-hydroxypropyl methyl sulfate
CID 174777651
potassium;dimethyl sulfate;hydroxide
CID 88595452
[diethyl(methyl)-lambda4-sulfanyl] methyl sulfate
CID 14073041
methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate
CID 174502971
methyl 3-methoxypropane-1-sulfonate
CID 59109575
bis(dimethylamino)methyl methyl sulfate
CID 15031881
azane;methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate
CID 174502970

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-1-methoxypropyl] methyl sulfate?
The IUPAC name of [1-(dimethylamino)-1-methoxypropyl] methyl sulfate (CID 134894052) is [1-(dimethylamino)-1-methoxypropyl] methyl sulfate.
What is the SMILES notation for [1-(dimethylamino)-1-methoxypropyl] methyl sulfate?
The canonical SMILES for [1-(dimethylamino)-1-methoxypropyl] methyl sulfate is CCC(OC)(OS(=O)(=O)OC)N(C)C.
What is the InChIKey of [1-(dimethylamino)-1-methoxypropyl] methyl sulfate?
The InChIKey is GKMXCZYUYXPCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO5S/c1-6-7(11-4,8(2)3)13-14(9,10)12-5/h6H2,1-5H3.
What are the key properties of [1-(dimethylamino)-1-methoxypropyl] methyl sulfate?
[1-(dimethylamino)-1-methoxypropyl] methyl sulfate has a molecular weight of 227.28 g/mol, XLogP of 0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-1-methoxypropyl] methyl sulfate is sourced from PubChem (CID 134894052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).