3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium

C22H50NO3PS — CID 88549640

IUPAC3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium
SMILESCC(C)NCCCS(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36P.C6H15NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2)7-4-3-5-11(8,9)10/h5-16H2,1-4H3;6-7H,3-5H2,1-2H3,(H,8,9,10)/q+1;/p-1
InChIKeyLINCRHCZUUCOQJ-UHFFFAOYSA-M
MW439.69 g/mol
LogP6.12
Rot. Bonds17

About 3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium

3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium (PubChem CID 88549640) has the molecular formula C22H50NO3PS and a molecular weight of 439.69 g/mol. Its IUPAC name is 3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium.

Molecular Properties

Compound Name3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium
PubChem CID88549640
Molecular FormulaC22H50NO3PS
Molecular Weight439.69 g/mol
Exact Mass439.32
IUPAC Name3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium
SMILESCC(C)NCCCS(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36P.C6H15NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2)7-4-3-5-11(8,9)10/h5-16H2,1-4H3;6-7H,3-5H2,1-2H3,(H,8,9,10)/q+1;/p-1
InChIKeyLINCRHCZUUCOQJ-UHFFFAOYSA-M
XLogP6.12
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-trioctylphosphaniumylbutane-1-sulfonate
CID 172738171
butane-1-sulfonate;trihexyl(tetradecyl)phosphanium
CID 122436788
lithium butane-1-sulfonate
CID 23684871
3-hexan-2-ylsulfanylpropane-1-sulfonate
CID 59222590
N-propan-2-ylbutan-1-amine chloride
CID 19629099
aluminum tris(butane-1-sulfonate)
CID 158588198
methanesulfonate;tributyl(octyl)phosphanium
CID 87573493
methanesulfonate;tributyl(hexadecyl)phosphanium
CID 86070660
disodium bis(3-(dodecylamino)propane-1-sulfonate)
CID 19793942
3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine
CID 107757850
sodium 3-butylheptane-1-sulfonate
CID 175269383
CID 21277428
CID 21277428

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium?
The IUPAC name of 3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium (CID 88549640) is 3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium.
What is the SMILES notation for 3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium?
The canonical SMILES for 3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium is CC(C)NCCCS(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC.
What is the InChIKey of 3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium?
The InChIKey is LINCRHCZUUCOQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36P.C6H15NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2)7-4-3-5-11(8,9)10/h5-16H2,1-4H3;6-7H,3-5H2,1-2H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium?
3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium has a molecular weight of 439.69 g/mol, XLogP of 6.12, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium is sourced from PubChem (CID 88549640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).