2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane

C51H111N3O4 — CID 142378863

IUPAC2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane
SMILESC=C(N)CO.CC.CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCN)CCCCCCCC=O.CCCCCCCCCOC.CO
InChIInChI=1S/C35H72N2O.C10H22O.C3H7NO.C2H6.CH4O/c1-3-5-7-9-14-20-27-35(28-21-15-10-8-6-4-2)29-22-16-13-18-24-32-37(33-26-30-36)31-23-17-11-12-19-25-34-38;1-3-4-5-6-7-8-9-10-11-2;1-3(4)2-5;2*1-2/h34-35H,3-33,36H2,1-2H3;3-10H2,1-2H3;5H,1-2,4H2;1-2H3;2H,1H3
InChIKeyLIALOPPVMDSXJA-UHFFFAOYSA-N
MW830.47 g/mol
LogP14.10
Rot. Bonds42

About 2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane

2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane (PubChem CID 142378863) has the molecular formula C51H111N3O4 and a molecular weight of 830.47 g/mol. Its IUPAC name is 2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane.

Molecular Properties

Compound Name2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane
PubChem CID142378863
Molecular FormulaC51H111N3O4
Molecular Weight830.47 g/mol
Exact Mass829.86
IUPAC Name2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane
SMILESC=C(N)CO.CC.CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCN)CCCCCCCC=O.CCCCCCCCCOC.CO
InChIInChI=1S/C35H72N2O.C10H22O.C3H7NO.C2H6.CH4O/c1-3-5-7-9-14-20-27-35(28-21-15-10-8-6-4-2)29-22-16-13-18-24-32-37(33-26-30-36)31-23-17-11-12-19-25-34-38;1-3-4-5-6-7-8-9-10-11-2;1-3(4)2-5;2*1-2/h34-35H,3-33,36H2,1-2H3;3-10H2,1-2H3;5H,1-2,4H2;1-2H3;2H,1H3
InChIKeyLIALOPPVMDSXJA-UHFFFAOYSA-N
XLogP14.10
TPSA122.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.47
LogP ≤ 514.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane with MolForge

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Related Compounds

8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane
CID 156709958
N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine
CID 170756701
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
CID 167495428
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate
CID 155719772
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
5-(didecylamino)pentanal
CID 162037939
formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane
CID 170754942
5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane
CID 170754994

Frequently Asked Questions

What is the IUPAC name of 2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane?
The IUPAC name of 2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane (CID 142378863) is 2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane.
What is the SMILES notation for 2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane?
The canonical SMILES for 2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane is C=C(N)CO.CC.CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCN)CCCCCCCC=O.CCCCCCCCCOC.CO.
What is the InChIKey of 2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane?
The InChIKey is LIALOPPVMDSXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72N2O.C10H22O.C3H7NO.C2H6.CH4O/c1-3-5-7-9-14-20-27-35(28-21-15-10-8-6-4-2)29-22-16-13-18-24-32-37(33-26-30-36)31-23-17-11-12-19-25-34-38;1-3-4-5-6-7-8-9-10-11-2;1-3(4)2-5;2*1-2/h34-35H,3-33,36H2,1-2H3;3-10H2,1-2H3;5H,1-2,4H2;1-2H3;2H,1H3.
What are the key properties of 2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane?
2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane has a molecular weight of 830.47 g/mol, XLogP of 14.10, 42 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane is sourced from PubChem (CID 142378863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).