dimethylazanium;dodecane-1-sulfonate

C14H33NO3S — CID 122481660

IUPACdimethylazanium;dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].C[NH2+]C
InChIInChI=1S/C12H26O3S.C2H7N/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;1-3-2/h2-12H2,1H3,(H,13,14,15);3H,1-2H3
InChIKeyBQKQIHVOTDDHAT-UHFFFAOYSA-N
MW295.49 g/mol
LogP2.26
Rot. Bonds11

About dimethylazanium;dodecane-1-sulfonate

dimethylazanium;dodecane-1-sulfonate (PubChem CID 122481660) has the molecular formula C14H33NO3S and a molecular weight of 295.49 g/mol. Its IUPAC name is dimethylazanium;dodecane-1-sulfonate.

Molecular Properties

Compound Namedimethylazanium;dodecane-1-sulfonate
PubChem CID122481660
Molecular FormulaC14H33NO3S
Molecular Weight295.49 g/mol
Exact Mass295.22
IUPAC Namedimethylazanium;dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].C[NH2+]C
InChIInChI=1S/C12H26O3S.C2H7N/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;1-3-2/h2-12H2,1H3,(H,13,14,15);3H,1-2H3
InChIKeyBQKQIHVOTDDHAT-UHFFFAOYSA-N
XLogP2.26
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyloctane-1-sulfonamide
CID 229599
Methyl ammonium decylsulfonate
CID 129677448
Dimethylazanium;8,8,8-trifluorooctane-1-sulfonate
CID 134206296
Dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate
CID 134206582
Dimethylazanium;10,10,10-trifluorodecane-1-sulfonate
CID 134206587
Dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate
CID 134206880
9,9-Difluorononane-1-sulfonate;dimethylazanium
CID 134206928
8,8-Difluorooctane-1-sulfonate;dimethylazanium
CID 134207248
Dimethylazanium;12,12,12-trifluorododecane-1-sulfonate
CID 134207419
7,7-Difluoroheptane-1-sulfonate;dimethylazanium
CID 134207542
11,11-Difluoroundecane-1-sulfonate;dimethylazanium
CID 134207578
12,12-Difluorododecane-1-sulfonate;dimethylazanium
CID 134207602

Frequently Asked Questions

What is the IUPAC name of dimethylazanium;dodecane-1-sulfonate?
The IUPAC name of dimethylazanium;dodecane-1-sulfonate (CID 122481660) is dimethylazanium;dodecane-1-sulfonate.
What is the SMILES notation for dimethylazanium;dodecane-1-sulfonate?
The canonical SMILES for dimethylazanium;dodecane-1-sulfonate is CCCCCCCCCCCCS(=O)(=O)[O-].C[NH2+]C.
What is the InChIKey of dimethylazanium;dodecane-1-sulfonate?
The InChIKey is BQKQIHVOTDDHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S.C2H7N/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;1-3-2/h2-12H2,1H3,(H,13,14,15);3H,1-2H3.
What are the key properties of dimethylazanium;dodecane-1-sulfonate?
dimethylazanium;dodecane-1-sulfonate has a molecular weight of 295.49 g/mol, XLogP of 2.26, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;dodecane-1-sulfonate is sourced from PubChem (CID 122481660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).