[1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate

C28H59NO9P2 — CID 101418268

IUPAC[1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate
SMILESCCCCCCCCCCNC(=O)CCCCCCCC(OP(=O)(O)O)C(CCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C28H59NO9P2/c1-3-5-7-9-11-12-17-21-25-29-28(30)24-20-16-13-15-19-23-27(38-40(34,35)36)26(37-39(31,32)33)22-18-14-10-8-6-4-2/h26-27H,3-25H2,1-2H3,(H,29,30)(H2,31,32,33)(H2,34,35,36)
InChIKeyXSDAUAAWXROKQV-UHFFFAOYSA-N
MW615.73 g/mol
LogP7.68
Rot. Bonds29

About [1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate

[1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate (PubChem CID 101418268) has the molecular formula C28H59NO9P2 and a molecular weight of 615.73 g/mol. Its IUPAC name is [1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate
PubChem CID101418268
Molecular FormulaC28H59NO9P2
Molecular Weight615.73 g/mol
Exact Mass615.37
IUPAC Name[1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate
SMILESCCCCCCCCCCNC(=O)CCCCCCCC(OP(=O)(O)O)C(CCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C28H59NO9P2/c1-3-5-7-9-11-12-17-21-25-29-28(30)24-20-16-13-15-19-23-27(38-40(34,35)36)26(37-39(31,32)33)22-18-14-10-8-6-4-2/h26-27H,3-25H2,1-2H3,(H,29,30)(H2,31,32,33)(H2,34,35,36)
InChIKeyXSDAUAAWXROKQV-UHFFFAOYSA-N
XLogP7.68
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 57.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate?
The IUPAC name of [1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate (CID 101418268) is [1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate.
What is the SMILES notation for [1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate?
The canonical SMILES for [1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate is CCCCCCCCCCNC(=O)CCCCCCCC(OP(=O)(O)O)C(CCCCCCCC)OP(=O)(O)O.
What is the InChIKey of [1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate?
The InChIKey is XSDAUAAWXROKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59NO9P2/c1-3-5-7-9-11-12-17-21-25-29-28(30)24-20-16-13-15-19-23-27(38-40(34,35)36)26(37-39(31,32)33)22-18-14-10-8-6-4-2/h26-27H,3-25H2,1-2H3,(H,29,30)(H2,31,32,33)(H2,34,35,36).
What are the key properties of [1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate?
[1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate has a molecular weight of 615.73 g/mol, XLogP of 7.68, 29 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-(decylamino)-8-oxooctyl]-2-phosphonooxydecyl] dihydrogen phosphate is sourced from PubChem (CID 101418268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).