nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate

C43H86N2O3 — CID 170369434

IUPACnonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CC)CCCCCCCC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C43H86N2O3/c1-5-9-12-15-18-27-34-41-48-43(47)36-29-22-20-24-31-38-44(8-4)37-30-23-19-21-28-35-42(46)45(39-32-25-16-13-10-6-2)40-33-26-17-14-11-7-3/h5-41H2,1-4H3
InChIKeyNOVJFIVVRMRLKM-UHFFFAOYSA-N
MW679.17 g/mol
LogP12.83
Rot. Bonds39

About nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate

nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate (PubChem CID 170369434) has the molecular formula C43H86N2O3 and a molecular weight of 679.17 g/mol. Its IUPAC name is nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate.

Molecular Properties

Compound Namenonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate
PubChem CID170369434
Molecular FormulaC43H86N2O3
Molecular Weight679.17 g/mol
Exact Mass678.66
IUPAC Namenonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CC)CCCCCCCC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C43H86N2O3/c1-5-9-12-15-18-27-34-41-48-43(47)36-29-22-20-24-31-38-44(8-4)37-30-23-19-21-28-35-42(46)45(39-32-25-16-13-10-6-2)40-33-26-17-14-11-7-3/h5-41H2,1-4H3
InChIKeyNOVJFIVVRMRLKM-UHFFFAOYSA-N
XLogP12.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.17
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 6-(diheptylamino)-6-oxohexanoate
CID 91713245
nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate
CID 170369278
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
propyl 4-[di(nonyl)amino]-4-oxobutanoate
CID 91703014
pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
CID 129286273
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate?
The IUPAC name of nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate (CID 170369434) is nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate.
What is the SMILES notation for nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate?
The canonical SMILES for nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CC)CCCCCCCC(=O)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate?
The InChIKey is NOVJFIVVRMRLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86N2O3/c1-5-9-12-15-18-27-34-41-48-43(47)36-29-22-20-24-31-38-44(8-4)37-30-23-19-21-28-35-42(46)45(39-32-25-16-13-10-6-2)40-33-26-17-14-11-7-3/h5-41H2,1-4H3.
What are the key properties of nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate?
nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate has a molecular weight of 679.17 g/mol, XLogP of 12.83, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate is sourced from PubChem (CID 170369434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).