disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate

C28H58N2Na2O6S2 — CID 102207374

IUPACdisodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate
SMILESCCCCCCCCCCCCN(CCCS(=O)(=O)[O-])CCN(CCCCCCCC)CCCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C28H60N2O6S2.2Na/c1-3-5-7-9-11-12-13-14-16-18-22-30(24-20-28-38(34,35)36)26-25-29(23-19-27-37(31,32)33)21-17-15-10-8-6-4-2;;/h3-28H2,1-2H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2
InChIKeyUZVWSNHQLWIYKI-UHFFFAOYSA-L
MW628.89 g/mol
LogP-0.25
Rot. Bonds29

About disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate

disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate (PubChem CID 102207374) has the molecular formula C28H58N2Na2O6S2 and a molecular weight of 628.89 g/mol. Its IUPAC name is disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate.

Molecular Properties

Compound Namedisodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate
PubChem CID102207374
Molecular FormulaC28H58N2Na2O6S2
Molecular Weight628.89 g/mol
Exact Mass628.35
IUPAC Namedisodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate
SMILESCCCCCCCCCCCCN(CCCS(=O)(=O)[O-])CCN(CCCCCCCC)CCCS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C28H60N2O6S2.2Na/c1-3-5-7-9-11-12-13-14-16-18-22-30(24-20-28-38(34,35)36)26-25-29(23-19-27-37(31,32)33)21-17-15-10-8-6-4-2;;/h3-28H2,1-2H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2
InChIKeyUZVWSNHQLWIYKI-UHFFFAOYSA-L
XLogP-0.25
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.89
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
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

disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate
CID 87220326
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
3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
CID 102039556
sodium 2-[methyl(octadecyl)amino]ethanesulfonate
CID 87283536
aluminum tris(octadecane-1-sulfonate)
CID 158491370
potassium tridecane-1-sulfonate
CID 23711351

Frequently Asked Questions

What is the IUPAC name of disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate?
The IUPAC name of disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate (CID 102207374) is disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate.
What is the SMILES notation for disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate?
The canonical SMILES for disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate is CCCCCCCCCCCCN(CCCS(=O)(=O)[O-])CCN(CCCCCCCC)CCCS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate?
The InChIKey is UZVWSNHQLWIYKI-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H60N2O6S2.2Na/c1-3-5-7-9-11-12-13-14-16-18-22-30(24-20-28-38(34,35)36)26-25-29(23-19-27-37(31,32)33)21-17-15-10-8-6-4-2;;/h3-28H2,1-2H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2.
What are the key properties of disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate?
disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate has a molecular weight of 628.89 g/mol, XLogP of -0.25, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate is sourced from PubChem (CID 102207374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).