disodium bis(3-(dodecylamino)propane-1-sulfonate)

C30H64N2Na2O6S2 — CID 19793942

IUPACdisodium bis(3-(dodecylamino)propane-1-sulfonate)
SMILESCCCCCCCCCCCCNCCCS(=O)(=O)[O-].CCCCCCCCCCCCNCCCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C15H33NO3S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-20(17,18)19;;/h2*16H,2-15H2,1H3,(H,17,18,19);;/q;;2*+1/p-2
InChIKeyPHOSQHSSGGDIFU-UHFFFAOYSA-L
MW658.96 g/mol
LogP0.87
Rot. Bonds30

About disodium bis(3-(dodecylamino)propane-1-sulfonate)

disodium bis(3-(dodecylamino)propane-1-sulfonate) (PubChem CID 19793942) has the molecular formula C30H64N2Na2O6S2 and a molecular weight of 658.96 g/mol. Its IUPAC name is disodium bis(3-(dodecylamino)propane-1-sulfonate).

Molecular Properties

Compound Namedisodium bis(3-(dodecylamino)propane-1-sulfonate)
PubChem CID19793942
Molecular FormulaC30H64N2Na2O6S2
Molecular Weight658.96 g/mol
Exact Mass658.40
IUPAC Namedisodium bis(3-(dodecylamino)propane-1-sulfonate)
SMILESCCCCCCCCCCCCNCCCS(=O)(=O)[O-].CCCCCCCCCCCCNCCCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C15H33NO3S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-20(17,18)19;;/h2*16H,2-15H2,1H3,(H,17,18,19);;/q;;2*+1/p-2
InChIKeyPHOSQHSSGGDIFU-UHFFFAOYSA-L
XLogP0.87
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.96
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
sodium dodecane-1-sulfonate
CID 23665726
disodium;dodecane-1-sulfonate;hydroxide
CID 141290299
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
potassium tridecane-1-sulfonate
CID 23711351
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium;pentane-1-sulfonate;hydrate
CID 23693099

Frequently Asked Questions

What is the IUPAC name of disodium bis(3-(dodecylamino)propane-1-sulfonate)?
The IUPAC name of disodium bis(3-(dodecylamino)propane-1-sulfonate) (CID 19793942) is disodium bis(3-(dodecylamino)propane-1-sulfonate).
What is the SMILES notation for disodium bis(3-(dodecylamino)propane-1-sulfonate)?
The canonical SMILES for disodium bis(3-(dodecylamino)propane-1-sulfonate) is CCCCCCCCCCCCNCCCS(=O)(=O)[O-].CCCCCCCCCCCCNCCCS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis(3-(dodecylamino)propane-1-sulfonate)?
The InChIKey is PHOSQHSSGGDIFU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H33NO3S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-20(17,18)19;;/h2*16H,2-15H2,1H3,(H,17,18,19);;/q;;2*+1/p-2.
What are the key properties of disodium bis(3-(dodecylamino)propane-1-sulfonate)?
disodium bis(3-(dodecylamino)propane-1-sulfonate) has a molecular weight of 658.96 g/mol, XLogP of 0.87, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(3-(dodecylamino)propane-1-sulfonate) is sourced from PubChem (CID 19793942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).