nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate

C46H94NO6P — CID 170369278

IUPACnonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CC)CCCCCCCCCOP(=O)(OCCCCCCCCC)OCCCCCCCCC
InChIInChI=1S/C46H94NO6P/c1-5-9-12-15-20-28-35-42-50-46(48)39-32-25-24-27-34-41-47(8-4)40-33-26-19-18-23-31-38-45-53-54(49,51-43-36-29-21-16-13-10-6-2)52-44-37-30-22-17-14-11-7-3/h5-45H2,1-4H3
InChIKeyITSGVFBGXUCORV-UHFFFAOYSA-N
MW788.23 g/mol
LogP15.33
Rot. Bonds46

About nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate

nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate (PubChem CID 170369278) has the molecular formula C46H94NO6P and a molecular weight of 788.23 g/mol. Its IUPAC name is nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate.

Molecular Properties

Compound Namenonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate
PubChem CID170369278
Molecular FormulaC46H94NO6P
Molecular Weight788.23 g/mol
Exact Mass787.68
IUPAC Namenonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CC)CCCCCCCCCOP(=O)(OCCCCCCCCC)OCCCCCCCCC
InChIInChI=1S/C46H94NO6P/c1-5-9-12-15-20-28-35-42-50-46(48)39-32-25-24-27-34-41-47(8-4)40-33-26-19-18-23-31-38-45-53-54(49,51-43-36-29-21-16-13-10-6-2)52-44-37-30-22-17-14-11-7-3/h5-45H2,1-4H3
InChIKeyITSGVFBGXUCORV-UHFFFAOYSA-N
XLogP15.33
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.23
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate
CID 170369434
3-(diethylamino)propyl octadecanoate
CID 139896219
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
4-phosphonooxybutyl tetradecanoate
CID 15175669
nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309
pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
CID 129286273
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate?
The IUPAC name of nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate (CID 170369278) is nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate.
What is the SMILES notation for nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate?
The canonical SMILES for nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CC)CCCCCCCCCOP(=O)(OCCCCCCCCC)OCCCCCCCCC.
What is the InChIKey of nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate?
The InChIKey is ITSGVFBGXUCORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94NO6P/c1-5-9-12-15-20-28-35-42-50-46(48)39-32-25-24-27-34-41-47(8-4)40-33-26-19-18-23-31-38-45-53-54(49,51-43-36-29-21-16-13-10-6-2)52-44-37-30-22-17-14-11-7-3/h5-45H2,1-4H3.
What are the key properties of nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate?
nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate has a molecular weight of 788.23 g/mol, XLogP of 15.33, 46 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate is sourced from PubChem (CID 170369278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).