CID 6331016

C34H70NaO12S2 — CID 6331016

IUPAC—
SMILESCCCCCCCCCCOCC(COCCOCC(COCCCCCCCCCC)OCCCS(=O)(=O)O)OCCCS(=O)(=O)O.[Na]
InChIInChI=1S/C34H70O12S2.Na/c1-3-5-7-9-11-13-15-17-21-41-29-33(45-23-19-27-47(35,36)37)31-43-25-26-44-32-34(46-24-20-28-48(38,39)40)30-42-22-18-16-14-12-10-8-6-4-2;/h33-34H,3-32H2,1-2H3,(H,35,36,37)(H,38,39,40);
InChIKeyKXZPUWQMMLOTRJ-UHFFFAOYSA-N
MW758.05 g/mol
LogP6.28
Rot. Bonds39

About CID 6331016

CID 6331016 (PubChem CID 6331016) has the molecular formula C34H70NaO12S2 and a molecular weight of 758.05 g/mol.

Molecular Properties

Compound NameCID 6331016
PubChem CID6331016
Molecular FormulaC34H70NaO12S2
Molecular Weight758.05 g/mol
Exact Mass757.42
IUPAC Name—
SMILESCCCCCCCCCCOCC(COCCOCC(COCCCCCCCCCC)OCCCS(=O)(=O)O)OCCCS(=O)(=O)O.[Na]
InChIInChI=1S/C34H70O12S2.Na/c1-3-5-7-9-11-13-15-17-21-41-29-33(45-23-19-27-47(35,36)37)31-43-25-26-44-32-34(46-24-20-28-48(38,39)40)30-42-22-18-16-14-12-10-8-6-4-2;/h33-34H,3-32H2,1-2H3,(H,35,36,37)(H,38,39,40);
InChIKeyKXZPUWQMMLOTRJ-UHFFFAOYSA-N
XLogP6.28
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.05
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 CID 6331016?
The IUPAC name of CID 6331016 (CID 6331016) is not available.
What is the SMILES notation for CID 6331016?
The canonical SMILES for CID 6331016 is CCCCCCCCCCOCC(COCCOCC(COCCCCCCCCCC)OCCCS(=O)(=O)O)OCCCS(=O)(=O)O.[Na].
What is the InChIKey of CID 6331016?
The InChIKey is KXZPUWQMMLOTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70O12S2.Na/c1-3-5-7-9-11-13-15-17-21-41-29-33(45-23-19-27-47(35,36)37)31-43-25-26-44-32-34(46-24-20-28-48(38,39)40)30-42-22-18-16-14-12-10-8-6-4-2;/h33-34H,3-32H2,1-2H3,(H,35,36,37)(H,38,39,40);.
What are the key properties of CID 6331016?
CID 6331016 has a molecular weight of 758.05 g/mol, XLogP of 6.28, 39 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6331016 is sourced from PubChem (CID 6331016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).