heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate

C84H167N3O9 — CID 161496164

IUPACheptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCC(=O)N(C)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C42H84N2O4.C42H83NO5/c1-5-8-11-14-18-24-31-40(32-25-19-15-12-9-6-2)48-42(47)34-27-20-17-22-29-36-44(38-39-45)37-30-23-26-33-41(46)43(4)35-28-21-16-13-10-7-3;1-4-7-10-13-17-23-30-39-47-41(45)33-26-20-18-22-29-36-43(37-38-44)35-28-21-16-14-15-19-27-34-42(46)48-40(31-24-11-8-5-2)32-25-12-9-6-3/h40,45H,5-39H2,1-4H3;40,44H,4-39H2,1-3H3
InChIKeyWGFRRWGFGWXOEY-UHFFFAOYSA-N
MW1363.27 g/mol
LogP23.30
Rot. Bonds77

About heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate

heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate (PubChem CID 161496164) has the molecular formula C84H167N3O9 and a molecular weight of 1363.27 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate
PubChem CID161496164
Molecular FormulaC84H167N3O9
Molecular Weight1363.27 g/mol
Exact Mass1362.27
IUPAC Nameheptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCC(=O)N(C)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C42H84N2O4.C42H83NO5/c1-5-8-11-14-18-24-31-40(32-25-19-15-12-9-6-2)48-42(47)34-27-20-17-22-29-36-44(38-39-45)37-30-23-26-33-41(46)43(4)35-28-21-16-13-10-7-3;1-4-7-10-13-17-23-30-39-47-41(45)33-26-20-18-22-29-36-43(37-38-44)35-28-21-16-14-15-19-27-34-42(46)48-40(31-24-11-8-5-2)32-25-12-9-6-3/h40,45H,5-39H2,1-4H3;40,44H,4-39H2,1-3H3
InChIKeyWGFRRWGFGWXOEY-UHFFFAOYSA-N
XLogP23.30
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds77
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.27
LogP ≤ 523.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 167695416
hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278526
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate?
The IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate (CID 161496164) is heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCC(=O)N(C)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCCCC(=O)OC(CCCCCC)CCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate?
The InChIKey is WGFRRWGFGWXOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84N2O4.C42H83NO5/c1-5-8-11-14-18-24-31-40(32-25-19-15-12-9-6-2)48-42(47)34-27-20-17-22-29-36-44(38-39-45)37-30-23-26-33-41(46)43(4)35-28-21-16-13-10-7-3;1-4-7-10-13-17-23-30-39-47-41(45)33-26-20-18-22-29-36-43(37-38-44)35-28-21-16-14-15-19-27-34-42(46)48-40(31-24-11-8-5-2)32-25-12-9-6-3/h40,45H,5-39H2,1-4H3;40,44H,4-39H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate?
heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate has a molecular weight of 1363.27 g/mol, XLogP of 23.30, 77 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate is sourced from PubChem (CID 161496164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).