nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate

C47H90N2O4 — CID 177260005

IUPACnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate
SMILES[C-]#[N+]CCCCN(CCCCCCCC(=O)OCCCCCCCCC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C47H90N2O4/c1-5-8-11-14-17-26-35-44-52-46(50)38-29-22-18-24-32-41-49(43-34-31-40-48-4)42-33-25-19-23-30-39-47(51)53-45(36-27-20-15-12-9-6-2)37-28-21-16-13-10-7-3/h45H,5-44H2,1-3H3
InChIKeyIQHFMVAHVLMEHM-UHFFFAOYSA-N
MW747.25 g/mol
LogP14.38
Rot. Bonds43

About nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate

nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate (PubChem CID 177260005) has the molecular formula C47H90N2O4 and a molecular weight of 747.25 g/mol. Its IUPAC name is nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate
PubChem CID177260005
Molecular FormulaC47H90N2O4
Molecular Weight747.25 g/mol
Exact Mass746.69
IUPAC Namenonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate
SMILES[C-]#[N+]CCCCN(CCCCCCCC(=O)OCCCCCCCCC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C47H90N2O4/c1-5-8-11-14-17-26-35-44-52-46(50)38-29-22-18-24-32-41-49(43-34-31-40-48-4)42-33-25-19-23-30-39-47(51)53-45(36-27-20-15-12-9-6-2)37-28-21-16-13-10-7-3/h45H,5-44H2,1-3H3
InChIKeyIQHFMVAHVLMEHM-UHFFFAOYSA-N
XLogP14.38
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.25
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate 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

heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate
CID 140886998
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
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
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
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

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate?
The IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate (CID 177260005) is nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate?
The canonical SMILES for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate is [C-]#[N+]CCCCN(CCCCCCCC(=O)OCCCCCCCCC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate?
The InChIKey is IQHFMVAHVLMEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90N2O4/c1-5-8-11-14-17-26-35-44-52-46(50)38-29-22-18-24-32-41-49(43-34-31-40-48-4)42-33-25-19-23-30-39-47(51)53-45(36-27-20-15-12-9-6-2)37-28-21-16-13-10-7-3/h45H,5-44H2,1-3H3.
What are the key properties of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate?
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate has a molecular weight of 747.25 g/mol, XLogP of 14.38, 43 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate is sourced from PubChem (CID 177260005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).