sodium 3-(dimethylamino)propane-1-sulfonate

C5H12NNaO3S — CID 23703542

IUPACsodium 3-(dimethylamino)propane-1-sulfonate
SMILESCN(C)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H13NO3S.Na/c1-6(2)4-3-5-10(7,8)9;/h3-5H2,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyXYXWSXMCCPNAJQ-UHFFFAOYSA-M
MW189.21 g/mol
LogP-3.51
Rot. Bonds4

About sodium 3-(dimethylamino)propane-1-sulfonate

sodium 3-(dimethylamino)propane-1-sulfonate (PubChem CID 23703542) has the molecular formula C5H12NNaO3S and a molecular weight of 189.21 g/mol. Its IUPAC name is sodium 3-(dimethylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(dimethylamino)propane-1-sulfonate
PubChem CID23703542
Molecular FormulaC5H12NNaO3S
Molecular Weight189.21 g/mol
Exact Mass189.04
IUPAC Namesodium 3-(dimethylamino)propane-1-sulfonate
SMILESCN(C)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H13NO3S.Na/c1-6(2)4-3-5-10(7,8)9;/h3-5H2,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyXYXWSXMCCPNAJQ-UHFFFAOYSA-M
XLogP-3.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-3.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(dimethylamino)ethanesulfonate
CID 23516383
disodium;decane-1,10-disulfonate
CID 87519177
sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate
CID 56677107
disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate
CID 102207374
3-[methyl(3-trihydroxysilylpropyl)amino]propane-1-sulfonate
CID 162475010
undecane-1,11-disulfonate
CID 23618255
propane-1,3-disulfonate;silver
CID 87079724
3-[cyclohexyl(methyl)amino]propane-1-sulfonate
CID 153294171
disodium;5-(dimethylamino)pentyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium
CID 172716474
lithium butane-1-sulfonate
CID 23684871
sodium;pentane-1-sulfonate;hydrate
CID 23693099
sodium dodecane-1-sulfonate
CID 23665726

Frequently Asked Questions

What is the IUPAC name of sodium 3-(dimethylamino)propane-1-sulfonate?
The IUPAC name of sodium 3-(dimethylamino)propane-1-sulfonate (CID 23703542) is sodium 3-(dimethylamino)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(dimethylamino)propane-1-sulfonate?
The canonical SMILES for sodium 3-(dimethylamino)propane-1-sulfonate is CN(C)CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(dimethylamino)propane-1-sulfonate?
The InChIKey is XYXWSXMCCPNAJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13NO3S.Na/c1-6(2)4-3-5-10(7,8)9;/h3-5H2,1-2H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 3-(dimethylamino)propane-1-sulfonate?
sodium 3-(dimethylamino)propane-1-sulfonate has a molecular weight of 189.21 g/mol, XLogP of -3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(dimethylamino)propane-1-sulfonate is sourced from PubChem (CID 23703542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).