calcium bis(2-icosyldocosyl sulfate)

C84H170CaO8S2 — CID 101289341

IUPACcalcium bis(2-icosyldocosyl sulfate)
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C42H86O4S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(41-46-47(43,44)45)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*42H,3-41H2,1-2H3,(H,43,44,45);/q;;+2/p-2
InChIKeyHGFXLNHSUUGZMG-UHFFFAOYSA-L
MW1412.49 g/mol
LogP29.51
Rot. Bonds82

About calcium bis(2-icosyldocosyl sulfate)

calcium bis(2-icosyldocosyl sulfate) (PubChem CID 101289341) has the molecular formula C84H170CaO8S2 and a molecular weight of 1412.49 g/mol. Its IUPAC name is calcium bis(2-icosyldocosyl sulfate).

Molecular Properties

Compound Namecalcium bis(2-icosyldocosyl sulfate)
PubChem CID101289341
Molecular FormulaC84H170CaO8S2
Molecular Weight1412.49 g/mol
Exact Mass1411.20
IUPAC Namecalcium bis(2-icosyldocosyl sulfate)
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C42H86O4S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(41-46-47(43,44)45)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*42H,3-41H2,1-2H3,(H,43,44,45);/q;;+2/p-2
InChIKeyHGFXLNHSUUGZMG-UHFFFAOYSA-L
XLogP29.51
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds82
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001412.49
LogP ≤ 529.51
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

calcium bis(2-hexadecylnonadecyl sulfate)
CID 101289257
calcium bis(2-hexylpentadecyl sulfate)
CID 101287263
calcium bis(2-hexyloctyl sulfate)
CID 101287238
calcium bis(2-nonylpentadecyl sulfate)
CID 101287437
calcium bis(2-dodecylpentadecyl sulfate)
CID 101287579
calcium bis(2-nonadecyldocosyl sulfate)
CID 101289329
calcium bis(2-octadecyltetracosyl sulfate)
CID 101289321
calcium bis(2-pentadecyloctadecyl sulfate)
CID 101287698
calcium bis(2-decylhexadecyl sulfate)
CID 101287491
calcium bis(2-undecyltricosyl sulfate)
CID 101287567
calcium bis(2-tetradecylnonadecyl sulfate)
CID 101287671
calcium bis(2-heptylundecyl sulfate)
CID 101287309

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-icosyldocosyl sulfate)?
The IUPAC name of calcium bis(2-icosyldocosyl sulfate) (CID 101289341) is calcium bis(2-icosyldocosyl sulfate).
What is the SMILES notation for calcium bis(2-icosyldocosyl sulfate)?
The canonical SMILES for calcium bis(2-icosyldocosyl sulfate) is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-icosyldocosyl sulfate)?
The InChIKey is HGFXLNHSUUGZMG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C42H86O4S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(41-46-47(43,44)45)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*42H,3-41H2,1-2H3,(H,43,44,45);/q;;+2/p-2.
What are the key properties of calcium bis(2-icosyldocosyl sulfate)?
calcium bis(2-icosyldocosyl sulfate) has a molecular weight of 1412.49 g/mol, XLogP of 29.51, 82 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-icosyldocosyl sulfate) is sourced from PubChem (CID 101289341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).