nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate

C41H81NO5 — CID 163297070

IUPACnonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
SMILESCCCCCCCCCOC(=O)CCCCCN(CCCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C41H81NO5/c1-4-7-10-13-16-19-28-38-46-40(44)32-24-20-26-34-42(36-29-37-43)35-27-21-25-33-41(45)47-39(30-22-17-14-11-8-5-2)31-23-18-15-12-9-6-3/h39,43H,4-38H2,1-3H3
InChIKeyHNXPBKZYFNMSPU-UHFFFAOYSA-N
MW668.10 g/mol
LogP11.50
Rot. Bonds38

About nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate

nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate (PubChem CID 163297070) has the molecular formula C41H81NO5 and a molecular weight of 668.10 g/mol. Its IUPAC name is nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate.

Molecular Properties

Compound Namenonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
PubChem CID163297070
Molecular FormulaC41H81NO5
Molecular Weight668.10 g/mol
Exact Mass667.61
IUPAC Namenonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
SMILESCCCCCCCCCOC(=O)CCCCCN(CCCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C41H81NO5/c1-4-7-10-13-16-19-28-38-46-40(44)32-24-20-26-34-42(36-29-37-43)35-27-21-25-33-41(45)47-39(30-22-17-14-11-8-5-2)31-23-18-15-12-9-6-3/h39,43H,4-38H2,1-3H3
InChIKeyHNXPBKZYFNMSPU-UHFFFAOYSA-N
XLogP11.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.10
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate 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

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
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
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
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
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428

Frequently Asked Questions

What is the IUPAC name of nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate?
The IUPAC name of nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate (CID 163297070) is nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate.
What is the SMILES notation for nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate?
The canonical SMILES for nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate is CCCCCCCCCOC(=O)CCCCCN(CCCO)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate?
The InChIKey is HNXPBKZYFNMSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO5/c1-4-7-10-13-16-19-28-38-46-40(44)32-24-20-26-34-42(36-29-37-43)35-27-21-25-33-41(45)47-39(30-22-17-14-11-8-5-2)31-23-18-15-12-9-6-3/h39,43H,4-38H2,1-3H3.
What are the key properties of nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate?
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate has a molecular weight of 668.10 g/mol, XLogP of 11.50, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate is sourced from PubChem (CID 163297070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).