8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane

C18H42N2O6P2 — CID 178039974

IUPAC8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane
SMILESCCCCOP(N)(=O)OC(C)CCCCCCCOP(N)(=O)OC(CC)CC
InChIInChI=1S/C18H42N2O6P2/c1-5-8-15-23-27(19,21)25-17(4)14-12-10-9-11-13-16-24-28(20,22)26-18(6-2)7-3/h17-18H,5-16H2,1-4H3,(H2,19,21)(H2,20,22)
InChIKeyXLZSINJFXNDVGM-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.90
Rot. Bonds19

About 8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane

8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane (PubChem CID 178039974) has the molecular formula C18H42N2O6P2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane.

Molecular Properties

Compound Name8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane
PubChem CID178039974
Molecular FormulaC18H42N2O6P2
Molecular Weight444.49 g/mol
Exact Mass444.25
IUPAC Name8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane
SMILESCCCCOP(N)(=O)OC(C)CCCCCCCOP(N)(=O)OC(CC)CC
InChIInChI=1S/C18H42N2O6P2/c1-5-8-15-23-27(19,21)25-17(4)14-12-10-9-11-13-16-24-28(20,22)26-18(6-2)7-3/h17-18H,5-16H2,1-4H3,(H2,19,21)(H2,20,22)
InChIKeyXLZSINJFXNDVGM-UHFFFAOYSA-N
XLogP5.90
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane 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

butyl diheptan-2-yl phosphate
CID 22497679
2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane
CID 170850980
nonadecan-2-yl phosphate
CID 21219886
octan-2-yloxy(propyl)phosphinic acid
CID 87194607
decan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane
CID 3055274
bis(2-methoxyethoxy)-nonan-2-yloxy-sulfanylidene-lambda5-phosphane
CID 3055273
dioctan-2-yl phosphate;iron(2+)
CID 157379729
dipotassium;tridecan-2-yl phosphate
CID 139671549
2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane
CID 88710365
decan-2-yloxy(methyl)phosphinate
CID 170850603
tris(dioctan-2-yl phosphate);neodymium(3+)
CID 22237881
1,8-bis[[ethenyl(pentoxy)phosphoryl]oxy]decane
CID 167328473

Frequently Asked Questions

What is the IUPAC name of 8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane?
The IUPAC name of 8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane (CID 178039974) is 8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane.
What is the SMILES notation for 8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane?
The canonical SMILES for 8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane is CCCCOP(N)(=O)OC(C)CCCCCCCOP(N)(=O)OC(CC)CC.
What is the InChIKey of 8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane?
The InChIKey is XLZSINJFXNDVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H42N2O6P2/c1-5-8-15-23-27(19,21)25-17(4)14-12-10-9-11-13-16-24-28(20,22)26-18(6-2)7-3/h17-18H,5-16H2,1-4H3,(H2,19,21)(H2,20,22).
What are the key properties of 8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane?
8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane has a molecular weight of 444.49 g/mol, XLogP of 5.90, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[amino(butoxy)phosphoryl]oxy-1-[amino(pentan-3-yloxy)phosphoryl]oxynonane is sourced from PubChem (CID 178039974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).