3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium

C47H95NO7S — CID 134882480

IUPAC3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium
SMILESCCCCCCCCCCCCCC(=O)OC(CCS(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C31H60O7S.C16H36N/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(32)37-31(27-28-39(34,35)36)38-30(33)26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h31H,3-28H2,1-2H3,(H,34,35,36);5-16H2,1-4H3/q;+1/p-1
InChIKeyQOUKMJIIXXUPRY-UHFFFAOYSA-M
MW818.34 g/mol
LogP13.74
Rot. Bonds41

About 3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium

3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium (PubChem CID 134882480) has the molecular formula C47H95NO7S and a molecular weight of 818.34 g/mol. Its IUPAC name is 3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium.

Molecular Properties

Compound Name3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium
PubChem CID134882480
Molecular FormulaC47H95NO7S
Molecular Weight818.34 g/mol
Exact Mass817.68
IUPAC Name3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium
SMILESCCCCCCCCCCCCCC(=O)OC(CCS(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C31H60O7S.C16H36N/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(32)37-31(27-28-39(34,35)36)38-30(33)26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h31H,3-28H2,1-2H3,(H,34,35,36);5-16H2,1-4H3/q;+1/p-1
InChIKeyQOUKMJIIXXUPRY-UHFFFAOYSA-M
XLogP13.74
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.34
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,3-di(dodecanoyloxy)propane-1-sulfonic acid
CID 134882479
(3-chlorosulfonyl-1-tetradecanoyloxypropyl) tetradecanoate
CID 134929038
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-decanoyloxybutyl decanoate
CID 141030652
1-acetyloxydecyl heptanoate
CID 87914473
1-acetyloxybutyl hexanoate
CID 57134714
5-decanoyloxyoctan-4-yl decanoate
CID 140526612

Frequently Asked Questions

What is the IUPAC name of 3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium?
The IUPAC name of 3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium (CID 134882480) is 3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium.
What is the SMILES notation for 3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium?
The canonical SMILES for 3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium is CCCCCCCCCCCCCC(=O)OC(CCS(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCC.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium?
The InChIKey is QOUKMJIIXXUPRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H60O7S.C16H36N/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(32)37-31(27-28-39(34,35)36)38-30(33)26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h31H,3-28H2,1-2H3,(H,34,35,36);5-16H2,1-4H3/q;+1/p-1.
What are the key properties of 3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium?
3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium has a molecular weight of 818.34 g/mol, XLogP of 13.74, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(tetradecanoyloxy)propane-1-sulfonate;tetrabutylazanium is sourced from PubChem (CID 134882480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).