2-(dimethylamino)ethyl-sulfosulfamic acid

C4H12N2O6S2 — CID 15889414

IUPAC2-(dimethylamino)ethyl-sulfosulfamic acid
SMILESCN(C)CCN(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H12N2O6S2/c1-5(2)3-4-6(13(7,8)9)14(10,11)12/h3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)
InChIKeyPMGGOLBGZSWIGF-UHFFFAOYSA-N
MW248.28 g/mol
LogP-1.54
Rot. Bonds5

About 2-(dimethylamino)ethyl-sulfosulfamic acid

2-(dimethylamino)ethyl-sulfosulfamic acid (PubChem CID 15889414) has the molecular formula C4H12N2O6S2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl-sulfosulfamic acid.

Molecular Properties

Compound Name2-(dimethylamino)ethyl-sulfosulfamic acid
PubChem CID15889414
Molecular FormulaC4H12N2O6S2
Molecular Weight248.28 g/mol
Exact Mass248.01
IUPAC Name2-(dimethylamino)ethyl-sulfosulfamic acid
SMILESCN(C)CCN(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H12N2O6S2/c1-5(2)3-4-6(13(7,8)9)14(10,11)12/h3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)
InChIKeyPMGGOLBGZSWIGF-UHFFFAOYSA-N
XLogP-1.54
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethanol;sulfuric acid
CID 11557415
2-methoxyethyl(sulfo)sulfamic acid
CID 15889416
2-(dimethylamino)ethanethiol;methanesulfonic acid
CID 23033854
3-(dimethylamino)propane-1,1,1-trisulfonic acid
CID 175235835
2-(dimethylamino)ethyl hydrogen sulfate
CID 12574414
N,N-dimethylbutan-1-amine;methanesulfonic acid
CID 174158325
CID 88826921
CID 88826921
CID 173338058
CID 173338058
CID 175787026
CID 175787026
N,N-dimethylpropan-1-amine;methyl hydrogen sulfate
CID 174895397
N,N-dimethylpropan-1-amine;propane-1-sulfonic acid
CID 173037314
methanesulfonic acid;2-methoxy-N,N-dimethylethanamine
CID 174574685

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl-sulfosulfamic acid?
The IUPAC name of 2-(dimethylamino)ethyl-sulfosulfamic acid (CID 15889414) is 2-(dimethylamino)ethyl-sulfosulfamic acid.
What is the SMILES notation for 2-(dimethylamino)ethyl-sulfosulfamic acid?
The canonical SMILES for 2-(dimethylamino)ethyl-sulfosulfamic acid is CN(C)CCN(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-(dimethylamino)ethyl-sulfosulfamic acid?
The InChIKey is PMGGOLBGZSWIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O6S2/c1-5(2)3-4-6(13(7,8)9)14(10,11)12/h3-4H2,1-2H3,(H,7,8,9)(H,10,11,12).
What are the key properties of 2-(dimethylamino)ethyl-sulfosulfamic acid?
2-(dimethylamino)ethyl-sulfosulfamic acid has a molecular weight of 248.28 g/mol, XLogP of -1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl-sulfosulfamic acid is sourced from PubChem (CID 15889414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).