disodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate

C32H34F4N6Na2O11S2 — CID 11954257

IUPACdisodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate
SMILESCOc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.O.O.[Na+].[Na+]
InChIInChI=1S/2C16H14F2N3O4S.2Na.3H2O/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;;;3*1H2/q2*-1;2*+1;;;
InChIKeyVNKNFEINTHUQGZ-UHFFFAOYSA-N
MW864.76 g/mol
LogP-3.44
Rot. Bonds14

About disodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate

disodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate (PubChem CID 11954257) has the molecular formula C32H34F4N6Na2O11S2 and a molecular weight of 864.76 g/mol. Its IUPAC name is disodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate.

Molecular Properties

Compound Namedisodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate
PubChem CID11954257
Molecular FormulaC32H34F4N6Na2O11S2
Molecular Weight864.76 g/mol
Exact Mass864.15
IUPAC Namedisodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate
SMILESCOc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.O.O.[Na+].[Na+]
InChIInChI=1S/2C16H14F2N3O4S.2Na.3H2O/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;;;3*1H2/q2*-1;2*+1;;;
InChIKeyVNKNFEINTHUQGZ-UHFFFAOYSA-N
XLogP-3.44
TPSA263.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.76
LogP ≤ 5-3.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of disodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate?
The IUPAC name of disodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate (CID 11954257) is disodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate.
What is the SMILES notation for disodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate?
The canonical SMILES for disodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate is COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.O.O.[Na+].[Na+].
What is the InChIKey of disodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate?
The InChIKey is VNKNFEINTHUQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14F2N3O4S.2Na.3H2O/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;;;3*1H2/q2*-1;2*+1;;;.
What are the key properties of disodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate?
disodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate has a molecular weight of 864.76 g/mol, XLogP of -3.44, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate is sourced from PubChem (CID 11954257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).