1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol

C8H22N2O4S — CID 174873794

IUPAC1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol
SMILESCCC(N)S(=O)(=O)O.CN(C)CCCO
InChIInChI=1S/C5H13NO.C3H9NO3S/c1-6(2)4-3-5-7;1-2-3(4)8(5,6)7/h7H,3-5H2,1-2H3;3H,2,4H2,1H3,(H,5,6,7)
InChIKeyYOLFIBLPNYPZTG-UHFFFAOYSA-N
MW242.34 g/mol
LogP-0.50
Rot. Bonds5

About 1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol

1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol (PubChem CID 174873794) has the molecular formula C8H22N2O4S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol.

Molecular Properties

Compound Name1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol
PubChem CID174873794
Molecular FormulaC8H22N2O4S
Molecular Weight242.34 g/mol
Exact Mass242.13
IUPAC Name1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol
SMILESCCC(N)S(=O)(=O)O.CN(C)CCCO
InChIInChI=1S/C5H13NO.C3H9NO3S/c1-6(2)4-3-5-7;1-2-3(4)8(5,6)7/h7H,3-5H2,1-2H3;3H,2,4H2,1H3,(H,5,6,7)
InChIKeyYOLFIBLPNYPZTG-UHFFFAOYSA-N
XLogP-0.50
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol?
The IUPAC name of 1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol (CID 174873794) is 1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol.
What is the SMILES notation for 1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol?
The canonical SMILES for 1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol is CCC(N)S(=O)(=O)O.CN(C)CCCO.
What is the InChIKey of 1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol?
The InChIKey is YOLFIBLPNYPZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO.C3H9NO3S/c1-6(2)4-3-5-7;1-2-3(4)8(5,6)7/h7H,3-5H2,1-2H3;3H,2,4H2,1H3,(H,5,6,7).
What are the key properties of 1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol?
1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol has a molecular weight of 242.34 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropane-1-sulfonic acid;3-(dimethylamino)propan-1-ol is sourced from PubChem (CID 174873794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).