heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

C45H90N2O4 — CID 135329660

IUPACheptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCN)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H90N2O4/c1-4-7-10-13-16-17-18-24-32-42-50-44(48)36-29-25-31-40-47(41-33-38-46)39-30-23-19-22-28-37-45(49)51-43(34-26-20-14-11-8-5-2)35-27-21-15-12-9-6-3/h43H,4-42,46H2,1-3H3
InChIKeyYRRQBZDGECGOQJ-UHFFFAOYSA-N
MW723.22 g/mol
LogP13.03
Rot. Bonds42

About heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 135329660) has the molecular formula C45H90N2O4 and a molecular weight of 723.22 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
PubChem CID135329660
Molecular FormulaC45H90N2O4
Molecular Weight723.22 g/mol
Exact Mass722.69
IUPAC Nameheptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCN)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H90N2O4/c1-4-7-10-13-16-17-18-24-32-42-50-44(48)36-29-25-31-40-47(41-33-38-46)39-30-23-19-22-28-37-45(49)51-43(34-26-20-14-11-8-5-2)35-27-21-15-12-9-6-3/h43H,4-42,46H2,1-3H3
InChIKeyYRRQBZDGECGOQJ-UHFFFAOYSA-N
XLogP13.03
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.22
LogP ≤ 513.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 160644641
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
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
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
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
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 135329660) is heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCN)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The InChIKey is YRRQBZDGECGOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90N2O4/c1-4-7-10-13-16-17-18-24-32-42-50-44(48)36-29-25-31-40-47(41-33-38-46)39-30-23-19-22-28-37-45(49)51-43(34-26-20-14-11-8-5-2)35-27-21-15-12-9-6-3/h43H,4-42,46H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 723.22 g/mol, XLogP of 13.03, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 135329660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).