sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid

C9H22NNaO3S — CID 173281045

IUPACsodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid
SMILESCCCCCNC(C)(C)CS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C9H21NO3S.Na.H/c1-4-5-6-7-10-9(2,3)8-14(11,12)13;;/h10H,4-8H2,1-3H3,(H,11,12,13);;/q;+1;-1
InChIKeyVZTKSYVRBRAKHR-UHFFFAOYSA-N
MW247.34 g/mol
LogP-1.45
Rot. Bonds7

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

sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid (PubChem CID 173281045) has the molecular formula C9H22NNaO3S and a molecular weight of 247.34 g/mol. Its IUPAC name is sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid
PubChem CID173281045
Molecular FormulaC9H22NNaO3S
Molecular Weight247.34 g/mol
Exact Mass247.12
IUPAC Namesodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid
SMILESCCCCCNC(C)(C)CS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C9H21NO3S.Na.H/c1-4-5-6-7-10-9(2,3)8-14(11,12)13;;/h10H,4-8H2,1-3H3,(H,11,12,13);;/q;+1;-1
InChIKeyVZTKSYVRBRAKHR-UHFFFAOYSA-N
XLogP-1.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 173312698
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CID 18699565
sodium;hydride;sulfuric acid;undecane
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CID 173241970
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CID 20511004
2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 134415224
sodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid
CID 173060510
magnesium;disodium;dodecane;hydride;sulfuric acid
CID 175302264
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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid?
The IUPAC name of sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid (CID 173281045) is sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid is CCCCCNC(C)(C)CS(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid?
The InChIKey is VZTKSYVRBRAKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S.Na.H/c1-4-5-6-7-10-9(2,3)8-14(11,12)13;;/h10H,4-8H2,1-3H3,(H,11,12,13);;/q;+1;-1.
What are the key properties of sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid?
sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid has a molecular weight of 247.34 g/mol, XLogP of -1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid is sourced from PubChem (CID 173281045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).