N,N-dimethylpropan-1-amine;methyl hydrogen sulfate

C6H17NO4S — CID 174895397

IUPACN,N-dimethylpropan-1-amine;methyl hydrogen sulfate
SMILESCCCN(C)C.COS(=O)(=O)O
InChIInChI=1S/C5H13N.CH4O4S/c1-4-5-6(2)3;1-5-6(2,3)4/h4-5H2,1-3H3;1H3,(H,2,3,4)
InChIKeyQHXHUBBGPAPSIO-UHFFFAOYSA-N
MW199.27 g/mol
LogP0.39
Rot. Bonds3

About N,N-dimethylpropan-1-amine;methyl hydrogen sulfate

N,N-dimethylpropan-1-amine;methyl hydrogen sulfate (PubChem CID 174895397) has the molecular formula C6H17NO4S and a molecular weight of 199.27 g/mol. Its IUPAC name is N,N-dimethylpropan-1-amine;methyl hydrogen sulfate.

Molecular Properties

Compound NameN,N-dimethylpropan-1-amine;methyl hydrogen sulfate
PubChem CID174895397
Molecular FormulaC6H17NO4S
Molecular Weight199.27 g/mol
Exact Mass199.09
IUPAC NameN,N-dimethylpropan-1-amine;methyl hydrogen sulfate
SMILESCCCN(C)C.COS(=O)(=O)O
InChIInChI=1S/C5H13N.CH4O4S/c1-4-5-6(2)3;1-5-6(2,3)4/h4-5H2,1-3H3;1H3,(H,2,3,4)
InChIKeyQHXHUBBGPAPSIO-UHFFFAOYSA-N
XLogP0.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylpropan-1-amine;propane-1-sulfonic acid
CID 173037314
N,N-diethoxymethanamine;methyl hydrogen sulfate
CID 173043351
N,N-dimethylmethanamine;methyl hydrogen sulfate;N-methylpropan-1-amine
CID 174472980
methyl hydrogen sulfate;hydrobromide
CID 87338714
copper;methyl hydrogen sulfate
CID 175275891
2-(dimethylamino)ethyl hydrogen sulfate
CID 12574414
N,N-dimethylbutan-1-amine;methanesulfonic acid
CID 174158325
N-ethylethanamine;methyl hydrogen sulfate
CID 88690329
acetic acid;azane;N,N-dimethylpropan-1-amine
CID 89442730
methyl hydrogen sulfate;N-propylhydroxylamine
CID 173272383
methanesulfonic acid;2-methoxy-N,N-dimethylethanamine
CID 174574685
bis(N,N-dimethylnonadecan-1-amine);sulfuric acid
CID 175167546

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpropan-1-amine;methyl hydrogen sulfate?
The IUPAC name of N,N-dimethylpropan-1-amine;methyl hydrogen sulfate (CID 174895397) is N,N-dimethylpropan-1-amine;methyl hydrogen sulfate.
What is the SMILES notation for N,N-dimethylpropan-1-amine;methyl hydrogen sulfate?
The canonical SMILES for N,N-dimethylpropan-1-amine;methyl hydrogen sulfate is CCCN(C)C.COS(=O)(=O)O.
What is the InChIKey of N,N-dimethylpropan-1-amine;methyl hydrogen sulfate?
The InChIKey is QHXHUBBGPAPSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.CH4O4S/c1-4-5-6(2)3;1-5-6(2,3)4/h4-5H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of N,N-dimethylpropan-1-amine;methyl hydrogen sulfate?
N,N-dimethylpropan-1-amine;methyl hydrogen sulfate has a molecular weight of 199.27 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpropan-1-amine;methyl hydrogen sulfate is sourced from PubChem (CID 174895397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).