pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate

C42H84N2O4 — CID 171836854

IUPACpentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
SMILESCCCCCCCCCC(CCCCCCCCC)OC(=O)CCCCN(CCCN)CCCCCCCCCC(=O)OCCCCC
InChIInChI=1S/C42H84N2O4/c1-4-7-10-12-15-19-23-31-40(32-24-20-16-13-11-8-5-2)48-42(46)34-26-28-37-44(38-30-35-43)36-27-22-18-14-17-21-25-33-41(45)47-39-29-9-6-3/h40H,4-39,43H2,1-3H3
InChIKeyFHANHSUNHKNSRH-UHFFFAOYSA-N
MW681.14 g/mol
LogP11.85
Rot. Bonds39

About pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate

pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate (PubChem CID 171836854) has the molecular formula C42H84N2O4 and a molecular weight of 681.14 g/mol. Its IUPAC name is pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate.

Molecular Properties

Compound Namepentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
PubChem CID171836854
Molecular FormulaC42H84N2O4
Molecular Weight681.14 g/mol
Exact Mass680.64
IUPAC Namepentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
SMILESCCCCCCCCCC(CCCCCCCCC)OC(=O)CCCCN(CCCN)CCCCCCCCCC(=O)OCCCCC
InChIInChI=1S/C42H84N2O4/c1-4-7-10-12-15-19-23-31-40(32-24-20-16-13-11-8-5-2)48-42(46)34-26-28-37-44(38-30-35-43)36-27-22-18-14-17-21-25-33-41(45)47-39-29-9-6-3/h40H,4-39,43H2,1-3H3
InChIKeyFHANHSUNHKNSRH-UHFFFAOYSA-N
XLogP11.85
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.14
LogP ≤ 511.85
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

heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 160644641
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
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 pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate?
The IUPAC name of pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate (CID 171836854) is pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate.
What is the SMILES notation for pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate?
The canonical SMILES for pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate is CCCCCCCCCC(CCCCCCCCC)OC(=O)CCCCN(CCCN)CCCCCCCCCC(=O)OCCCCC.
What is the InChIKey of pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate?
The InChIKey is FHANHSUNHKNSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84N2O4/c1-4-7-10-12-15-19-23-31-40(32-24-20-16-13-11-8-5-2)48-42(46)34-26-28-37-44(38-30-35-43)36-27-22-18-14-17-21-25-33-41(45)47-39-29-9-6-3/h40H,4-39,43H2,1-3H3.
What are the key properties of pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate?
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate has a molecular weight of 681.14 g/mol, XLogP of 11.85, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate is sourced from PubChem (CID 171836854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).