CID 87803052

C44H86LiO7S — CID 87803052

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCCCC)S(=O)(=O)O.[Li]
InChIInChI=1S/C44H86O7S.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-50-43(45)41-42(52(47,48)49)44(46)51-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h42H,3-41H2,1-2H3,(H,47,48,49);
InChIKeyCQNCHYIPXISKID-UHFFFAOYSA-N
MW766.17 g/mol
LogP13.42
Rot. Bonds42

About CID 87803052

CID 87803052 (PubChem CID 87803052) has the molecular formula C44H86LiO7S and a molecular weight of 766.17 g/mol.

Molecular Properties

Compound NameCID 87803052
PubChem CID87803052
Molecular FormulaC44H86LiO7S
Molecular Weight766.17 g/mol
Exact Mass765.63
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCCCC)S(=O)(=O)O.[Li]
InChIInChI=1S/C44H86O7S.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-50-43(45)41-42(52(47,48)49)44(46)51-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h42H,3-41H2,1-2H3,(H,47,48,49);
InChIKeyCQNCHYIPXISKID-UHFFFAOYSA-N
XLogP13.42
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.17
LogP ≤ 513.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
CID 159486892
CID 159486892
CID 158735342
CID 158735342
CID 172740203
CID 172740203
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate
CID 161323321
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922

Frequently Asked Questions

What is the IUPAC name of CID 87803052?
The IUPAC name of CID 87803052 (CID 87803052) is not available.
What is the SMILES notation for CID 87803052?
The canonical SMILES for CID 87803052 is CCCCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCCCC)S(=O)(=O)O.[Li].
What is the InChIKey of CID 87803052?
The InChIKey is CQNCHYIPXISKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O7S.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-50-43(45)41-42(52(47,48)49)44(46)51-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h42H,3-41H2,1-2H3,(H,47,48,49);.
What are the key properties of CID 87803052?
CID 87803052 has a molecular weight of 766.17 g/mol, XLogP of 13.42, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87803052 is sourced from PubChem (CID 87803052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).