dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid

C41H82N2O6 — CID 155720008

IUPACdodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid
SMILESCCCCCCCCCCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCC)CCCC(=O)NOC.O=CO
InChIInChI=1S/C40H80N2O4.CH2O2/c1-5-8-11-13-14-15-16-17-18-19-20-23-28-35-42(37-30-33-39(43)41-45-4)36-29-24-21-22-27-34-40(44)46-38(31-25-10-7-3)32-26-12-9-6-2;2-1-3/h38H,5-37H2,1-4H3,(H,41,43);1H,(H,2,3)
InChIKeyNGZDQBQTAVDXTO-UHFFFAOYSA-N
MW699.12 g/mol
LogP11.34
Rot. Bonds37

About dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid

dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid (PubChem CID 155720008) has the molecular formula C41H82N2O6 and a molecular weight of 699.12 g/mol. Its IUPAC name is dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid.

Molecular Properties

Compound Namedodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid
PubChem CID155720008
Molecular FormulaC41H82N2O6
Molecular Weight699.12 g/mol
Exact Mass698.62
IUPAC Namedodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid
SMILESCCCCCCCCCCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCC)CCCC(=O)NOC.O=CO
InChIInChI=1S/C40H80N2O4.CH2O2/c1-5-8-11-13-14-15-16-17-18-19-20-23-28-35-42(37-30-33-39(43)41-45-4)36-29-24-21-22-27-34-40(44)46-38(31-25-10-7-3)32-26-12-9-6-2;2-1-3/h38H,5-37H2,1-4H3,(H,41,43);1H,(H,2,3)
InChIKeyNGZDQBQTAVDXTO-UHFFFAOYSA-N
XLogP11.34
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.12
LogP ≤ 511.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid with MolForge

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Related Compounds

tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate
CID 170759413
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
CID 162259927
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
CID 142431584
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478

Frequently Asked Questions

What is the IUPAC name of dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid?
The IUPAC name of dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid (CID 155720008) is dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid.
What is the SMILES notation for dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid?
The canonical SMILES for dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid is CCCCCCCCCCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCC)CCCC(=O)NOC.O=CO.
What is the InChIKey of dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid?
The InChIKey is NGZDQBQTAVDXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N2O4.CH2O2/c1-5-8-11-13-14-15-16-17-18-19-20-23-28-35-42(37-30-33-39(43)41-45-4)36-29-24-21-22-27-34-40(44)46-38(31-25-10-7-3)32-26-12-9-6-2;2-1-3/h38H,5-37H2,1-4H3,(H,41,43);1H,(H,2,3).
What are the key properties of dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid?
dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid has a molecular weight of 699.12 g/mol, XLogP of 11.34, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid is sourced from PubChem (CID 155720008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).