methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C47H96N2O4 — CID 160644641

IUPACmethane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCN)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H92N2O4.CH4/c1-4-7-10-13-16-25-34-43-51-45(49)37-28-21-17-23-31-40-48(42-33-30-39-47)41-32-24-18-22-29-38-46(50)52-44(35-26-19-14-11-8-5-2)36-27-20-15-12-9-6-3;/h44H,4-43,47H2,1-3H3;1H4
InChIKeyRJPYCIGFHYVRGS-UHFFFAOYSA-N
MW753.29 g/mol
LogP14.05
Rot. Bonds43

About methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 160644641) has the molecular formula C47H96N2O4 and a molecular weight of 753.29 g/mol. Its IUPAC name is methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namemethane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID160644641
Molecular FormulaC47H96N2O4
Molecular Weight753.29 g/mol
Exact Mass752.74
IUPAC Namemethane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCN)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H92N2O4.CH4/c1-4-7-10-13-16-25-34-43-51-45(49)37-28-21-17-23-31-40-48(42-33-30-39-47)41-32-24-18-22-29-38-46(50)52-44(35-26-19-14-11-8-5-2)36-27-20-15-12-9-6-3;/h44H,4-43,47H2,1-3H3;1H4
InChIKeyRJPYCIGFHYVRGS-UHFFFAOYSA-N
XLogP14.05
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.29
LogP ≤ 514.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)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

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-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
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
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
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 methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 160644641) is methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is C.CCCCCCCCCOC(=O)CCCCCCCN(CCCCN)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is RJPYCIGFHYVRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92N2O4.CH4/c1-4-7-10-13-16-25-34-43-51-45(49)37-28-21-17-23-31-40-48(42-33-30-39-47)41-32-24-18-22-29-38-46(50)52-44(35-26-19-14-11-8-5-2)36-27-20-15-12-9-6-3;/h44H,4-43,47H2,1-3H3;1H4.
What are the key properties of methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 753.29 g/mol, XLogP of 14.05, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 160644641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).