calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)

C56H112CaN2O8S2 — CID 101283796

IUPACcalcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C28H57NO4S.Ca/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30)29(2)26-24-27-34(31,32)33;/h2*3-27H2,1-2H3,(H,31,32,33);/q;;+2/p-2
InChIKeyLLUAQRSCQDODLK-UHFFFAOYSA-L
MW1045.73 g/mol
LogP15.58
Rot. Bonds52

About calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)

calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate) (PubChem CID 101283796) has the molecular formula C56H112CaN2O8S2 and a molecular weight of 1045.73 g/mol. Its IUPAC name is calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)
PubChem CID101283796
Molecular FormulaC56H112CaN2O8S2
Molecular Weight1045.73 g/mol
Exact Mass1044.75
IUPAC Namecalcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C28H57NO4S.Ca/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30)29(2)26-24-27-34(31,32)33;/h2*3-27H2,1-2H3,(H,31,32,33);/q;;+2/p-2
InChIKeyLLUAQRSCQDODLK-UHFFFAOYSA-L
XLogP15.58
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds52
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.73
LogP ≤ 515.58
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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Frequently Asked Questions

What is the IUPAC name of calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)?
The IUPAC name of calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate) (CID 101283796) is calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate).
What is the SMILES notation for calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)?
The canonical SMILES for calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate) is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)?
The InChIKey is LLUAQRSCQDODLK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H57NO4S.Ca/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30)29(2)26-24-27-34(31,32)33;/h2*3-27H2,1-2H3,(H,31,32,33);/q;;+2/p-2.
What are the key properties of calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)?
calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate) has a molecular weight of 1045.73 g/mol, XLogP of 15.58, 52 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate) is sourced from PubChem (CID 101283796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).