octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate

C34H69NO3 — CID 166072894

IUPACoctadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCCN(CCO)CCCCC
InChIInChI=1S/C34H69NO3/c1-4-7-10-12-14-18-22-27-33(26-21-17-13-11-8-5-2)38-34(37)28-23-19-15-16-20-25-30-35(31-32-36)29-24-9-6-3/h33,36H,4-32H2,1-3H3
InChIKeyAMNWTSARYROWCM-UHFFFAOYSA-N
MW539.93 g/mol
LogP10.00
Rot. Bonds31

About octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate

octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate (PubChem CID 166072894) has the molecular formula C34H69NO3 and a molecular weight of 539.93 g/mol. Its IUPAC name is octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate.

Molecular Properties

Compound Nameoctadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
PubChem CID166072894
Molecular FormulaC34H69NO3
Molecular Weight539.93 g/mol
Exact Mass539.53
IUPAC Nameoctadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCCN(CCO)CCCCC
InChIInChI=1S/C34H69NO3/c1-4-7-10-12-14-18-22-27-33(26-21-17-13-11-8-5-2)38-34(37)28-23-19-15-16-20-25-30-35(31-32-36)29-24-9-6-3/h33,36H,4-32H2,1-3H3
InChIKeyAMNWTSARYROWCM-UHFFFAOYSA-N
XLogP10.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.93
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
CID 155782414
heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 155275722
heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
CID 126717421

Frequently Asked Questions

What is the IUPAC name of octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate?
The IUPAC name of octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate (CID 166072894) is octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate.
What is the SMILES notation for octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate?
The canonical SMILES for octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate is CCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCCN(CCO)CCCCC.
What is the InChIKey of octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate?
The InChIKey is AMNWTSARYROWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69NO3/c1-4-7-10-12-14-18-22-27-33(26-21-17-13-11-8-5-2)38-34(37)28-23-19-15-16-20-25-30-35(31-32-36)29-24-9-6-3/h33,36H,4-32H2,1-3H3.
What are the key properties of octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate?
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate has a molecular weight of 539.93 g/mol, XLogP of 10.00, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate is sourced from PubChem (CID 166072894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).