heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate

C49H92N4O4 — CID 126717578

IUPACheptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate
SMILESC=C(CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCn1ccc(N)nc1=O)OCCCCCCCC
InChIInChI=1S/C49H92N4O4/c1-5-8-11-14-20-27-35-46(36-28-21-15-12-9-6-2)57-48(54)37-29-22-18-24-31-40-52(41-33-42-53-43-38-47(50)51-49(53)55)39-30-23-17-19-26-34-45(4)56-44-32-25-16-13-10-7-3/h38,43,46H,4-37,39-42,44H2,1-3H3,(H2,50,51,55)
InChIKeyQOZKHWMKIHHPEJ-UHFFFAOYSA-N
MW801.30 g/mol
LogP13.50
Rot. Bonds43

About heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate

heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate (PubChem CID 126717578) has the molecular formula C49H92N4O4 and a molecular weight of 801.30 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate
PubChem CID126717578
Molecular FormulaC49H92N4O4
Molecular Weight801.30 g/mol
Exact Mass800.71
IUPAC Nameheptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate
SMILESC=C(CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCn1ccc(N)nc1=O)OCCCCCCCC
InChIInChI=1S/C49H92N4O4/c1-5-8-11-14-20-27-35-46(36-28-21-15-12-9-6-2)57-48(54)37-29-22-18-24-31-40-52(41-33-42-53-43-38-47(50)51-49(53)55)39-30-23-17-19-26-34-45(4)56-44-32-25-16-13-10-7-3/h38,43,46H,4-37,39-42,44H2,1-3H3,(H2,50,51,55)
InChIKeyQOZKHWMKIHHPEJ-UHFFFAOYSA-N
XLogP13.50
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.30
LogP ≤ 513.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate
CID 170368569
heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate
CID 142431594
octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate
CID 168924561
heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate
CID 142378824
nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 126717392
nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate
CID 166923338
heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate
CID 164551920
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate (CID 126717578) is heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate is C=C(CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCn1ccc(N)nc1=O)OCCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate?
The InChIKey is QOZKHWMKIHHPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H92N4O4/c1-5-8-11-14-20-27-35-46(36-28-21-15-12-9-6-2)57-48(54)37-29-22-18-24-31-40-52(41-33-42-53-43-38-47(50)51-49(53)55)39-30-23-17-19-26-34-45(4)56-44-32-25-16-13-10-7-3/h38,43,46H,4-37,39-42,44H2,1-3H3,(H2,50,51,55).
What are the key properties of heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate?
heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate has a molecular weight of 801.30 g/mol, XLogP of 13.50, 43 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate is sourced from PubChem (CID 126717578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).