sodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate

C20H17N2NaO4S — CID 139197916

IUPACsodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate
SMILESOc1ccccc1OCc1cccc(COc2ccccc2O)n1.[N-]=C=S.[Na+]
InChIInChI=1S/C19H17NO4.CNS.Na/c21-16-8-1-3-10-18(16)23-12-14-6-5-7-15(20-14)13-24-19-11-4-2-9-17(19)22;2-1-3;/h1-11,21-22H,12-13H2;;/q;-1;+1
InChIKeyAXUWQIYTUCEYCI-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.31
Rot. Bonds6

About sodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate

sodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate (PubChem CID 139197916) has the molecular formula C20H17N2NaO4S and a molecular weight of 404.42 g/mol. Its IUPAC name is sodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate.

Molecular Properties

Compound Namesodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate
PubChem CID139197916
Molecular FormulaC20H17N2NaO4S
Molecular Weight404.42 g/mol
Exact Mass404.08
IUPAC Namesodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate
SMILESOc1ccccc1OCc1cccc(COc2ccccc2O)n1.[N-]=C=S.[Na+]
InChIInChI=1S/C19H17NO4.CNS.Na/c21-16-8-1-3-10-18(16)23-12-14-6-5-7-15(20-14)13-24-19-11-4-2-9-17(19)22;2-1-3;/h1-11,21-22H,12-13H2;;/q;-1;+1
InChIKeyAXUWQIYTUCEYCI-UHFFFAOYSA-N
XLogP1.31
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate?
The IUPAC name of sodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate (CID 139197916) is sodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate.
What is the SMILES notation for sodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate?
The canonical SMILES for sodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate is Oc1ccccc1OCc1cccc(COc2ccccc2O)n1.[N-]=C=S.[Na+].
What is the InChIKey of sodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate?
The InChIKey is AXUWQIYTUCEYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4.CNS.Na/c21-16-8-1-3-10-18(16)23-12-14-6-5-7-15(20-14)13-24-19-11-4-2-9-17(19)22;2-1-3;/h1-11,21-22H,12-13H2;;/q;-1;+1.
What are the key properties of sodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate?
sodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate has a molecular weight of 404.42 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[6-[(2-hydroxyphenoxy)methyl]-2-pyridinyl]methoxy]phenol;isothiocyanate is sourced from PubChem (CID 139197916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).