heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate

C36H72N2O3 — CID 146475457

IUPACheptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCN)CCCCCCCC=O
InChIInChI=1S/C36H72N2O3/c1-3-5-7-9-14-20-27-35(28-21-15-10-8-6-4-2)41-36(40)29-22-16-13-18-24-32-38(33-26-30-37)31-23-17-11-12-19-25-34-39/h34-35H,3-33,37H2,1-2H3
InChIKeyXKAXBLDDPPPMOY-UHFFFAOYSA-N
MW580.98 g/mol
LogP9.93
Rot. Bonds34

About heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate

heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate (PubChem CID 146475457) has the molecular formula C36H72N2O3 and a molecular weight of 580.98 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
PubChem CID146475457
Molecular FormulaC36H72N2O3
Molecular Weight580.98 g/mol
Exact Mass580.55
IUPAC Nameheptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCN)CCCCCCCC=O
InChIInChI=1S/C36H72N2O3/c1-3-5-7-9-14-20-27-35(28-21-15-10-8-6-4-2)41-36(40)29-22-16-13-18-24-32-38(33-26-30-37)31-23-17-11-12-19-25-34-39/h34-35H,3-33,37H2,1-2H3
InChIKeyXKAXBLDDPPPMOY-UHFFFAOYSA-N
XLogP9.93
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.98
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
CID 155720171
nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
CID 168955546
2-methylnonyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329776
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate
CID 170759413
methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 160644641
8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid
CID 146447905
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate
CID 126717478

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate (CID 146475457) is heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCN)CCCCCCCC=O.
What is the InChIKey of heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate?
The InChIKey is XKAXBLDDPPPMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N2O3/c1-3-5-7-9-14-20-27-35(28-21-15-10-8-6-4-2)41-36(40)29-22-16-13-18-24-32-38(33-26-30-37)31-23-17-11-12-19-25-34-39/h34-35H,3-33,37H2,1-2H3.
What are the key properties of heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate?
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate has a molecular weight of 580.98 g/mol, XLogP of 9.93, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate is sourced from PubChem (CID 146475457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).