[2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate

C17H23NO7P2 — CID 25023887

IUPAC[2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCOc1cccc(-c2ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c2)c1
InChIInChI=1S/C17H23NO7P2/c1-2-3-10-25-16-8-4-6-14(11-16)15-7-5-9-18(12-15)13-17(26(19,20)21)27(22,23)24/h4-9,11-12,17H,2-3,10,13H2,1H3,(H3-,19,20,21,22,23,24)
InChIKeyWUTCKUGGBILMJS-UHFFFAOYSA-N
MW415.32 g/mol
LogP1.87
Rot. Bonds9

About [2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate

[2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 25023887) has the molecular formula C17H23NO7P2 and a molecular weight of 415.32 g/mol. Its IUPAC name is [2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID25023887
Molecular FormulaC17H23NO7P2
Molecular Weight415.32 g/mol
Exact Mass415.09
IUPAC Name[2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCOc1cccc(-c2ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c2)c1
InChIInChI=1S/C17H23NO7P2/c1-2-3-10-25-16-8-4-6-14(11-16)15-7-5-9-18(12-15)13-17(26(19,20)21)27(22,23)24/h4-9,11-12,17H,2-3,10,13H2,1H3,(H3-,19,20,21,22,23,24)
InChIKeyWUTCKUGGBILMJS-UHFFFAOYSA-N
XLogP1.87
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 51.87
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-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate (CID 25023887) is [2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate is CCCCOc1cccc(-c2ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c2)c1.
What is the InChIKey of [2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is WUTCKUGGBILMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO7P2/c1-2-3-10-25-16-8-4-6-14(11-16)15-7-5-9-18(12-15)13-17(26(19,20)21)27(22,23)24/h4-9,11-12,17H,2-3,10,13H2,1H3,(H3-,19,20,21,22,23,24).
What are the key properties of [2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate?
[2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 415.32 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-butoxyphenyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 25023887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).