heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

C87H174N4O8 — CID 167695416

IUPACheptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)N(C)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H88N2O4.C43H86N2O4/c1-5-8-11-14-19-26-33-42(34-27-20-15-12-9-6-2)50-44(49)36-29-22-18-25-32-39-46(40-41-47)38-31-24-17-21-28-35-43(48)45(4)37-30-23-16-13-10-7-3;1-4-7-10-13-16-25-32-41-49-43(48)34-27-20-18-22-29-36-44(39-40-46)35-28-21-17-19-26-33-42(47)45(37-30-23-14-11-8-5-2)38-31-24-15-12-9-6-3/h42,47H,5-41H2,1-4H3;46H,4-41H2,1-3H3
InChIKeyXOTGINCTCULNAQ-UHFFFAOYSA-N
MW1404.37 g/mol
LogP24.00
Rot. Bonds80

About heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 167695416) has the molecular formula C87H174N4O8 and a molecular weight of 1404.37 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID167695416
Molecular FormulaC87H174N4O8
Molecular Weight1404.37 g/mol
Exact Mass1403.33
IUPAC Nameheptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)N(C)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H88N2O4.C43H86N2O4/c1-5-8-11-14-19-26-33-42(34-27-20-15-12-9-6-2)50-44(49)36-29-22-18-25-32-39-46(40-41-47)38-31-24-17-21-28-35-43(48)45(4)37-30-23-16-13-10-7-3;1-4-7-10-13-16-25-32-41-49-43(48)34-27-20-18-22-29-36-44(39-40-46)35-28-21-17-19-26-33-42(47)45(37-30-23-14-11-8-5-2)38-31-24-15-12-9-6-3/h42,47H,5-41H2,1-4H3;46H,4-41H2,1-3H3
InChIKeyXOTGINCTCULNAQ-UHFFFAOYSA-N
XLogP24.00
TPSA140.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds80
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001404.37
LogP ≤ 524.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

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
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
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
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
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-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of 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) is heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)N(C)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is XOTGINCTCULNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O4.C43H86N2O4/c1-5-8-11-14-19-26-33-42(34-27-20-15-12-9-6-2)50-44(49)36-29-22-18-25-32-39-46(40-41-47)38-31-24-17-21-28-35-43(48)45(4)37-30-23-16-13-10-7-3;1-4-7-10-13-16-25-32-41-49-43(48)34-27-20-18-22-29-36-44(39-40-46)35-28-21-17-19-26-33-42(47)45(37-30-23-14-11-8-5-2)38-31-24-15-12-9-6-3/h42,47H,5-41H2,1-4H3;46H,4-41H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 1404.37 g/mol, XLogP of 24.00, 80 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 167695416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).