1,3-bis(dimethylamino)propane-1-sulfonic acid

C7H18N2O3S — CID 87176148

IUPAC1,3-bis(dimethylamino)propane-1-sulfonic acid
SMILESCN(C)CCC(N(C)C)S(=O)(=O)O
InChIInChI=1S/C7H18N2O3S/c1-8(2)6-5-7(9(3)4)13(10,11)12/h7H,5-6H2,1-4H3,(H,10,11,12)
InChIKeyJOKOVOQLDAORHU-UHFFFAOYSA-N
MW210.30 g/mol
LogP-0.29
Rot. Bonds5

About 1,3-bis(dimethylamino)propane-1-sulfonic acid

1,3-bis(dimethylamino)propane-1-sulfonic acid (PubChem CID 87176148) has the molecular formula C7H18N2O3S and a molecular weight of 210.30 g/mol. Its IUPAC name is 1,3-bis(dimethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,3-bis(dimethylamino)propane-1-sulfonic acid
PubChem CID87176148
Molecular FormulaC7H18N2O3S
Molecular Weight210.30 g/mol
Exact Mass210.10
IUPAC Name1,3-bis(dimethylamino)propane-1-sulfonic acid
SMILESCN(C)CCC(N(C)C)S(=O)(=O)O
InChIInChI=1S/C7H18N2O3S/c1-8(2)6-5-7(9(3)4)13(10,11)12/h7H,5-6H2,1-4H3,(H,10,11,12)
InChIKeyJOKOVOQLDAORHU-UHFFFAOYSA-N
XLogP-0.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 5-0.29
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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(dimethylamino)propane-1-sulfonic acid?
The IUPAC name of 1,3-bis(dimethylamino)propane-1-sulfonic acid (CID 87176148) is 1,3-bis(dimethylamino)propane-1-sulfonic acid.
What is the SMILES notation for 1,3-bis(dimethylamino)propane-1-sulfonic acid?
The canonical SMILES for 1,3-bis(dimethylamino)propane-1-sulfonic acid is CN(C)CCC(N(C)C)S(=O)(=O)O.
What is the InChIKey of 1,3-bis(dimethylamino)propane-1-sulfonic acid?
The InChIKey is JOKOVOQLDAORHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O3S/c1-8(2)6-5-7(9(3)4)13(10,11)12/h7H,5-6H2,1-4H3,(H,10,11,12).
What are the key properties of 1,3-bis(dimethylamino)propane-1-sulfonic acid?
1,3-bis(dimethylamino)propane-1-sulfonic acid has a molecular weight of 210.30 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(dimethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 87176148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).