CID 68945336

C32H34F4MgN6O10S2 — CID 68945336

IUPAC—
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.O.O.[Mg]
InChIInChI=1S/2C16H15F2N3O4S.Mg.2H2O/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;;/h2*3-7,15H,8H2,1-2H3,(H,20,21);;2*1H2
InChIKeyOWEGDMFNLSXFCZ-UHFFFAOYSA-N
MW827.09 g/mol
LogP3.74
Rot. Bonds14

About CID 68945336

CID 68945336 (PubChem CID 68945336) has the molecular formula C32H34F4MgN6O10S2 and a molecular weight of 827.09 g/mol.

Molecular Properties

Compound NameCID 68945336
PubChem CID68945336
Molecular FormulaC32H34F4MgN6O10S2
Molecular Weight827.09 g/mol
Exact Mass826.16
IUPAC Name—
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.O.O.[Mg]
InChIInChI=1S/2C16H15F2N3O4S.Mg.2H2O/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;;/h2*3-7,15H,8H2,1-2H3,(H,20,21);;2*1H2
InChIKeyOWEGDMFNLSXFCZ-UHFFFAOYSA-N
XLogP3.74
TPSA235.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.09
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 68945336?
The IUPAC name of CID 68945336 (CID 68945336) is not available.
What is the SMILES notation for CID 68945336?
The canonical SMILES for CID 68945336 is COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.O.O.[Mg].
What is the InChIKey of CID 68945336?
The InChIKey is OWEGDMFNLSXFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H15F2N3O4S.Mg.2H2O/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;;/h2*3-7,15H,8H2,1-2H3,(H,20,21);;2*1H2.
What are the key properties of CID 68945336?
CID 68945336 has a molecular weight of 827.09 g/mol, XLogP of 3.74, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68945336 is sourced from PubChem (CID 68945336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).