sodium;hydride;1-(methylamino)propane-2-sulfonic acid

C4H12NNaO3S — CID 174188529

IUPACsodium;hydride;1-(methylamino)propane-2-sulfonic acid
SMILESCNCC(C)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C4H11NO3S.Na.H/c1-4(3-5-2)9(6,7)8;;/h4-5H,3H2,1-2H3,(H,6,7,8);;/q;+1;-1
InChIKeyKYKDCZMNCVYPPT-UHFFFAOYSA-N
MW177.20 g/mol
LogP-3.40
Rot. Bonds3

About sodium;hydride;1-(methylamino)propane-2-sulfonic acid

sodium;hydride;1-(methylamino)propane-2-sulfonic acid (PubChem CID 174188529) has the molecular formula C4H12NNaO3S and a molecular weight of 177.20 g/mol. Its IUPAC name is sodium;hydride;1-(methylamino)propane-2-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;1-(methylamino)propane-2-sulfonic acid
PubChem CID174188529
Molecular FormulaC4H12NNaO3S
Molecular Weight177.20 g/mol
Exact Mass177.04
IUPAC Namesodium;hydride;1-(methylamino)propane-2-sulfonic acid
SMILESCNCC(C)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C4H11NO3S.Na.H/c1-4(3-5-2)9(6,7)8;;/h4-5H,3H2,1-2H3,(H,6,7,8);;/q;+1;-1
InChIKeyKYKDCZMNCVYPPT-UHFFFAOYSA-N
XLogP-3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-3.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 sodium;hydride;1-(methylamino)propane-2-sulfonic acid?
The IUPAC name of sodium;hydride;1-(methylamino)propane-2-sulfonic acid (CID 174188529) is sodium;hydride;1-(methylamino)propane-2-sulfonic acid.
What is the SMILES notation for sodium;hydride;1-(methylamino)propane-2-sulfonic acid?
The canonical SMILES for sodium;hydride;1-(methylamino)propane-2-sulfonic acid is CNCC(C)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-(methylamino)propane-2-sulfonic acid?
The InChIKey is KYKDCZMNCVYPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S.Na.H/c1-4(3-5-2)9(6,7)8;;/h4-5H,3H2,1-2H3,(H,6,7,8);;/q;+1;-1.
What are the key properties of sodium;hydride;1-(methylamino)propane-2-sulfonic acid?
sodium;hydride;1-(methylamino)propane-2-sulfonic acid has a molecular weight of 177.20 g/mol, XLogP of -3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-(methylamino)propane-2-sulfonic acid is sourced from PubChem (CID 174188529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).