[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate

C23H33F2NO7P2 — CID 25023871

IUPAC[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCCCCCOc1cc(-c2cc(F)cc(F)c2)c[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C23H33F2NO7P2/c1-2-3-4-5-6-7-8-9-10-33-22-13-19(18-11-20(24)14-21(25)12-18)15-26(16-22)17-23(34(27,28)29)35(30,31)32/h11-16,23H,2-10,17H2,1H3,(H3-,27,28,29,30,31,32)
InChIKeyJONDYIHZOFRLBH-UHFFFAOYSA-N
MW535.46 g/mol
LogP4.49
Rot. Bonds15

About [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate

[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 25023871) has the molecular formula C23H33F2NO7P2 and a molecular weight of 535.46 g/mol. Its IUPAC name is [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID25023871
Molecular FormulaC23H33F2NO7P2
Molecular Weight535.46 g/mol
Exact Mass535.17
IUPAC Name[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCCCCCOc1cc(-c2cc(F)cc(F)c2)c[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C23H33F2NO7P2/c1-2-3-4-5-6-7-8-9-10-33-22-13-19(18-11-20(24)14-21(25)12-18)15-26(16-22)17-23(34(27,28)29)35(30,31)32/h11-16,23H,2-10,17H2,1H3,(H3-,27,28,29,30,31,32)
InChIKeyJONDYIHZOFRLBH-UHFFFAOYSA-N
XLogP4.49
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.46
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate (CID 25023871) is [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate is CCCCCCCCCCOc1cc(-c2cc(F)cc(F)c2)c[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is JONDYIHZOFRLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2NO7P2/c1-2-3-4-5-6-7-8-9-10-33-22-13-19(18-11-20(24)14-21(25)12-18)15-26(16-22)17-23(34(27,28)29)35(30,31)32/h11-16,23H,2-10,17H2,1H3,(H3-,27,28,29,30,31,32).
What are the key properties of [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 535.46 g/mol, XLogP of 4.49, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 25023871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).