CID 158952598

C26H49NO2S44 — CID 158952598

IUPAC—
SMILESC.OCCCCSSC1CCCCC1.OCCCCSSc1ccccn1.S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.SC1CCCCC1
InChIInChI=1S/C10H20OS2.C9H13NOS2.C6H12S.CH4.S37.S2/c11-8-4-5-9-12-13-10-6-2-1-3-7-10;11-7-3-4-8-12-13-9-5-1-2-6-10-9;7-6-4-2-1-3-5-6;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2/h10-11H,1-9H2;1-2,5-6,11H,3-4,7-8H2;6-7H,1-5H2;1H4;;
InChIKeyJLPTWZDMHBURQW-UHFFFAOYSA-N
MW1818.63 g/mol
LogP8.86
Rot. Bonds12

About CID 158952598

CID 158952598 (PubChem CID 158952598) has the molecular formula C26H49NO2S44 and a molecular weight of 1818.63 g/mol.

Molecular Properties

Compound NameCID 158952598
PubChem CID158952598
Molecular FormulaC26H49NO2S44
Molecular Weight1818.63 g/mol
Exact Mass1814.15
IUPAC Name—
SMILESC.OCCCCSSC1CCCCC1.OCCCCSSc1ccccn1.S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.SC1CCCCC1
InChIInChI=1S/C10H20OS2.C9H13NOS2.C6H12S.CH4.S37.S2/c11-8-4-5-9-12-13-10-6-2-1-3-7-10;11-7-3-4-8-12-13-9-5-1-2-6-10-9;7-6-4-2-1-3-5-6;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2/h10-11H,1-9H2;1-2,5-6,11H,3-4,7-8H2;6-7H,1-5H2;1H4;;
InChIKeyJLPTWZDMHBURQW-UHFFFAOYSA-N
XLogP8.86
TPSA53.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001818.63
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158952598?
The IUPAC name of CID 158952598 (CID 158952598) is not available.
What is the SMILES notation for CID 158952598?
The canonical SMILES for CID 158952598 is C.OCCCCSSC1CCCCC1.OCCCCSSc1ccccn1.S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.SC1CCCCC1.
What is the InChIKey of CID 158952598?
The InChIKey is JLPTWZDMHBURQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS2.C9H13NOS2.C6H12S.CH4.S37.S2/c11-8-4-5-9-12-13-10-6-2-1-3-7-10;11-7-3-4-8-12-13-9-5-1-2-6-10-9;7-6-4-2-1-3-5-6;;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2/h10-11H,1-9H2;1-2,5-6,11H,3-4,7-8H2;6-7H,1-5H2;1H4;;.
What are the key properties of CID 158952598?
CID 158952598 has a molecular weight of 1818.63 g/mol, XLogP of 8.86, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158952598 is sourced from PubChem (CID 158952598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).