[2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate

C17H30BrNO7P2 — CID 25023866

IUPAC[2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCCCCCOc1cc(Br)c[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C17H30BrNO7P2/c1-2-3-4-5-6-7-8-9-10-26-16-11-15(18)12-19(13-16)14-17(27(20,21)22)28(23,24)25/h11-13,17H,2-10,14H2,1H3,(H3-,20,21,22,23,24,25)
InChIKeyFNALNGZFYGVJKN-UHFFFAOYSA-N
MW502.28 g/mol
LogP3.31
Rot. Bonds14

About [2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate

[2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 25023866) has the molecular formula C17H30BrNO7P2 and a molecular weight of 502.28 g/mol. Its IUPAC name is [2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID25023866
Molecular FormulaC17H30BrNO7P2
Molecular Weight502.28 g/mol
Exact Mass501.07
IUPAC Name[2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCCCCCCCOc1cc(Br)c[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C17H30BrNO7P2/c1-2-3-4-5-6-7-8-9-10-26-16-11-15(18)12-19(13-16)14-17(27(20,21)22)28(23,24)25/h11-13,17H,2-10,14H2,1H3,(H3-,20,21,22,23,24,25)
InChIKeyFNALNGZFYGVJKN-UHFFFAOYSA-N
XLogP3.31
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.28
LogP ≤ 53.31
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-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate (CID 25023866) is [2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate is CCCCCCCCCCOc1cc(Br)c[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of [2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is FNALNGZFYGVJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrNO7P2/c1-2-3-4-5-6-7-8-9-10-26-16-11-15(18)12-19(13-16)14-17(27(20,21)22)28(23,24)25/h11-13,17H,2-10,14H2,1H3,(H3-,20,21,22,23,24,25).
What are the key properties of [2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
[2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 502.28 g/mol, XLogP of 3.31, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-5-decoxypyridin-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 25023866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).