CID 44549592

C24H30FeO6S2+2 — CID 44549592

IUPAC—
SMILESCCOC(=O)CSCCC(=O)[C]1[CH][CH][CH][CH]1.CCOC(=O)CSCCC(=O)[C]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/2C12H15O3S.Fe/c2*1-2-15-12(14)9-16-8-7-11(13)10-5-3-4-6-10;/h2*3-6H,2,7-9H2,1H3;/q;;+2
InChIKeyJIVPPODVERZTAQ-UHFFFAOYSA-N
MW534.48 g/mol
LogP3.29
Rot. Bonds14

About CID 44549592

CID 44549592 (PubChem CID 44549592) has the molecular formula C24H30FeO6S2+2 and a molecular weight of 534.48 g/mol.

Molecular Properties

Compound NameCID 44549592
PubChem CID44549592
Molecular FormulaC24H30FeO6S2+2
Molecular Weight534.48 g/mol
Exact Mass534.08
IUPAC Name—
SMILESCCOC(=O)CSCCC(=O)[C]1[CH][CH][CH][CH]1.CCOC(=O)CSCCC(=O)[C]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/2C12H15O3S.Fe/c2*1-2-15-12(14)9-16-8-7-11(13)10-5-3-4-6-10;/h2*3-6H,2,7-9H2,1H3;/q;;+2
InChIKeyJIVPPODVERZTAQ-UHFFFAOYSA-N
XLogP3.29
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 44549592?
The IUPAC name of CID 44549592 (CID 44549592) is not available.
What is the SMILES notation for CID 44549592?
The canonical SMILES for CID 44549592 is CCOC(=O)CSCCC(=O)[C]1[CH][CH][CH][CH]1.CCOC(=O)CSCCC(=O)[C]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 44549592?
The InChIKey is JIVPPODVERZTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15O3S.Fe/c2*1-2-15-12(14)9-16-8-7-11(13)10-5-3-4-6-10;/h2*3-6H,2,7-9H2,1H3;/q;;+2.
What are the key properties of CID 44549592?
CID 44549592 has a molecular weight of 534.48 g/mol, XLogP of 3.29, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44549592 is sourced from PubChem (CID 44549592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).