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

C23H34F2NO7P2+ — CID 24836814

IUPAC[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
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)/p+1
InChIKeyJONDYIHZOFRLBH-UHFFFAOYSA-O
MW536.47 g/mol
LogP5.12
Rot. Bonds15

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

[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid (PubChem CID 24836814) has the molecular formula C23H34F2NO7P2+ and a molecular weight of 536.47 g/mol. Its IUPAC name is [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
PubChem CID24836814
Molecular FormulaC23H34F2NO7P2+
Molecular Weight536.47 g/mol
Exact Mass536.18
IUPAC Name[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
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)/p+1
InChIKeyJONDYIHZOFRLBH-UHFFFAOYSA-O
XLogP5.12
TPSA128.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.47
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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Related Compounds

CID 25014899
CID 25014899
CID 25023874
CID 25023874
CID 9840916
CID 9840916
CID 15480242
CID 15480242
CID 44372121
CID 44372121
CID 25023861
CID 25023861
CID 25023866
CID 25023866
CID 25023871
CID 25023871
CID 25023882
CID 25023882
CID 25023887
CID 25023887
CID 25023888
CID 25023888
CID 25023890
CID 25023890

Frequently Asked Questions

What is the IUPAC name of [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid (CID 24836814) is [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid 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]phosphonic acid?
The InChIKey is JONDYIHZOFRLBH-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid?
[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid has a molecular weight of 536.47 g/mol, XLogP of 5.12, 15 rotatable bonds, 4 hydrogen bond donors, and 3 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]phosphonic acid is sourced from PubChem (CID 24836814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).