8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane

C49H102N2O4 — CID 156709958

IUPAC8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane
SMILESCCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC.NCCCN(CCCCCCCC=O)CCCCCCCC=O
InChIInChI=1S/C19H38N2O2.C18H38O.C12H26O/c20-14-13-17-21(15-9-5-1-3-7-11-18-22)16-10-6-2-4-8-12-19-23;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-4-6-7-8-9-10-11-12(5-2)13-3/h18-19H,1-17,20H2;18H,4-17H2,1-3H3;12H,4-11H2,1-3H3
InChIKeyBPQNPKWVVLHBKY-UHFFFAOYSA-N
MW783.36 g/mol
LogP14.38
Rot. Bonds43

About 8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane

8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane (PubChem CID 156709958) has the molecular formula C49H102N2O4 and a molecular weight of 783.36 g/mol. Its IUPAC name is 8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane.

Molecular Properties

Compound Name8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane
PubChem CID156709958
Molecular FormulaC49H102N2O4
Molecular Weight783.36 g/mol
Exact Mass782.78
IUPAC Name8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane
SMILESCCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC.NCCCN(CCCCCCCC=O)CCCCCCCC=O
InChIInChI=1S/C19H38N2O2.C18H38O.C12H26O/c20-14-13-17-21(15-9-5-1-3-7-11-18-22)16-10-6-2-4-8-12-19-23;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-4-6-7-8-9-10-11-12(5-2)13-3/h18-19H,1-17,20H2;18H,4-17H2,1-3H3;12H,4-11H2,1-3H3
InChIKeyBPQNPKWVVLHBKY-UHFFFAOYSA-N
XLogP14.38
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.36
LogP ≤ 514.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane with MolForge

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Related Compounds

8-aminooctanal;7-methoxytetradecane;propane
CID 168894528
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane
CID 170754942
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
ethane;formic acid;8-(hexadecylamino)octanal;9-methoxyheptadecane;pentan-1-amine
CID 168891923
5-(didecylamino)pentanal
CID 162037939
2-aminoprop-2-en-1-ol;8-[3-aminopropyl(8-octylhexadecyl)amino]octanal;ethane;methanol;1-methoxynonane
CID 142378863
[1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane
CID 171538961
nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
CID 168955546
9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate
CID 156710094
N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial)
CID 171658893
9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal
CID 156710116

Frequently Asked Questions

What is the IUPAC name of 8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane?
The IUPAC name of 8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane (CID 156709958) is 8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane.
What is the SMILES notation for 8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane?
The canonical SMILES for 8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane is CCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC.NCCCN(CCCCCCCC=O)CCCCCCCC=O.
What is the InChIKey of 8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane?
The InChIKey is BPQNPKWVVLHBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O2.C18H38O.C12H26O/c20-14-13-17-21(15-9-5-1-3-7-11-18-22)16-10-6-2-4-8-12-19-23;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-4-6-7-8-9-10-11-12(5-2)13-3/h18-19H,1-17,20H2;18H,4-17H2,1-3H3;12H,4-11H2,1-3H3.
What are the key properties of 8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane?
8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane has a molecular weight of 783.36 g/mol, XLogP of 14.38, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane is sourced from PubChem (CID 156709958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).