nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate

C39H78N2O4 — CID 168955546

IUPACnonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
SMILESCCCCCCC(CC)OC(=O)CCCCCCCCN(CCCN)CCCCCCCCC(=O)OC(CC)CCCCCC
InChIInChI=1S/C39H78N2O4/c1-5-9-11-21-28-36(7-3)44-38(42)30-23-17-13-15-19-25-33-41(35-27-32-40)34-26-20-16-14-18-24-31-39(43)45-37(8-4)29-22-12-10-6-2/h36-37H,5-35,40H2,1-4H3
InChIKeyCCPDWZZZYIUAEP-UHFFFAOYSA-N
MW639.06 g/mol
LogP10.68
Rot. Bonds35

About nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate

nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate (PubChem CID 168955546) has the molecular formula C39H78N2O4 and a molecular weight of 639.06 g/mol. Its IUPAC name is nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate.

Molecular Properties

Compound Namenonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
PubChem CID168955546
Molecular FormulaC39H78N2O4
Molecular Weight639.06 g/mol
Exact Mass638.60
IUPAC Namenonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
SMILESCCCCCCC(CC)OC(=O)CCCCCCCCN(CCCN)CCCCCCCCC(=O)OC(CC)CCCCCC
InChIInChI=1S/C39H78N2O4/c1-5-9-11-21-28-36(7-3)44-38(42)30-23-17-13-15-19-25-33-41(35-27-32-40)34-26-20-16-14-18-24-31-39(43)45-37(8-4)29-22-12-10-6-2/h36-37H,5-35,40H2,1-4H3
InChIKeyCCPDWZZZYIUAEP-UHFFFAOYSA-N
XLogP10.68
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate with MolForge

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Related Compounds

[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid
CID 146447905
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
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
2-methylnonyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329776
methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 160644641
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171

Frequently Asked Questions

What is the IUPAC name of nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate?
The IUPAC name of nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate (CID 168955546) is nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate.
What is the SMILES notation for nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate?
The canonical SMILES for nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate is CCCCCCC(CC)OC(=O)CCCCCCCCN(CCCN)CCCCCCCCC(=O)OC(CC)CCCCCC.
What is the InChIKey of nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate?
The InChIKey is CCPDWZZZYIUAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N2O4/c1-5-9-11-21-28-36(7-3)44-38(42)30-23-17-13-15-19-25-33-41(35-27-32-40)34-26-20-16-14-18-24-31-39(43)45-37(8-4)29-22-12-10-6-2/h36-37H,5-35,40H2,1-4H3.
What are the key properties of nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate?
nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate has a molecular weight of 639.06 g/mol, XLogP of 10.68, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate is sourced from PubChem (CID 168955546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).