(3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid

C21H32N2O6P2 — CID 175964809

IUPAC(3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid
SMILESCCC(CC)(c1ccccn1)C(C(CC)(CC)c1ccccn1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C21H32N2O6P2/c1-5-19(6-2,17-13-9-11-15-22-17)21(30(24,25)26,31(27,28)29)20(7-3,8-4)18-14-10-12-16-23-18/h9-16H,5-8H2,1-4H3,(H2,24,25,26)(H2,27,28,29)
InChIKeyZWCBVEXRLNFZEH-UHFFFAOYSA-N
MW470.44 g/mol
LogP4.34
Rot. Bonds10

About (3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid

(3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid (PubChem CID 175964809) has the molecular formula C21H32N2O6P2 and a molecular weight of 470.44 g/mol. Its IUPAC name is (3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid.

Molecular Properties

Compound Name(3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid
PubChem CID175964809
Molecular FormulaC21H32N2O6P2
Molecular Weight470.44 g/mol
Exact Mass470.17
IUPAC Name(3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid
SMILESCCC(CC)(c1ccccn1)C(C(CC)(CC)c1ccccn1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C21H32N2O6P2/c1-5-19(6-2,17-13-9-11-15-22-17)21(30(24,25)26,31(27,28)29)20(7-3,8-4)18-14-10-12-16-23-18/h9-16H,5-8H2,1-4H3,(H2,24,25,26)(H2,27,28,29)
InChIKeyZWCBVEXRLNFZEH-UHFFFAOYSA-N
XLogP4.34
TPSA140.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4'-Dimethyl-2,2'-bipyridine
CID 14338
2,3'-Bipyridine
CID 11389
2,4'-Bipyridine
CID 68488
2-(2-(3-Pyridinyl)ethyl)pyridine
CID 248743
Bisphosphonate, 20
CID 25023869
[(5-Phenylpyridin-2-Yl)methyl]phosphonic Acid
CID 50897581
4,4'-Di-tert-butyl-2,2'-bipyridyl
CID 4249187
Bisphosphonate, 17
CID 25023864
Bisphosphonate, 42
CID 25023892
(Piperidin-1-ylmethyl)(2-(pyridin-2-yl)ethyl)phosphinic acid
CID 684644
2-(1-Methylpiperidin-4-yl)pyridine
CID 3020566
5-((4-Methylpyridin-3-yl)methyl)-2-phenylpyridine
CID 57330085

Frequently Asked Questions

What is the IUPAC name of (3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid?
The IUPAC name of (3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid (CID 175964809) is (3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid.
What is the SMILES notation for (3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid?
The canonical SMILES for (3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid is CCC(CC)(c1ccccn1)C(C(CC)(CC)c1ccccn1)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid?
The InChIKey is ZWCBVEXRLNFZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6P2/c1-5-19(6-2,17-13-9-11-15-22-17)21(30(24,25)26,31(27,28)29)20(7-3,8-4)18-14-10-12-16-23-18/h9-16H,5-8H2,1-4H3,(H2,24,25,26)(H2,27,28,29).
What are the key properties of (3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid?
(3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid has a molecular weight of 470.44 g/mol, XLogP of 4.34, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diethyl-4-phosphono-3,5-dipyridin-2-ylheptan-4-yl)phosphonic acid is sourced from PubChem (CID 175964809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).