9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal

C55H108N4O4 — CID 156710116

IUPAC9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal
SMILESCCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC.CNc1cnccc1NCCCN(CCCCCCCC=O)CCCCCCCC=O
InChIInChI=1S/C25H44N4O2.C18H38O.C12H26O/c1-26-25-23-27-17-15-24(25)28-16-14-20-29(18-10-6-2-4-8-12-21-30)19-11-7-3-5-9-13-22-31;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/h15,17,21-23,26H,2-14,16,18-20H2,1H3,(H,27,28);18H,4-17H2,1-3H3;12H,4-11H2,1-3H3
InChIKeyLUZONXFRUNLQHY-UHFFFAOYSA-N
MW889.49 g/mol
LogP15.97
Rot. Bonds46

About 9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal

9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal (PubChem CID 156710116) has the molecular formula C55H108N4O4 and a molecular weight of 889.49 g/mol. Its IUPAC name is 9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal.

Molecular Properties

Compound Name9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal
PubChem CID156710116
Molecular FormulaC55H108N4O4
Molecular Weight889.49 g/mol
Exact Mass888.84
IUPAC Name9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal
SMILESCCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC.CNc1cnccc1NCCCN(CCCCCCCC=O)CCCCCCCC=O
InChIInChI=1S/C25H44N4O2.C18H38O.C12H26O/c1-26-25-23-27-17-15-24(25)28-16-14-20-29(18-10-6-2-4-8-12-21-30)19-11-7-3-5-9-13-22-31;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/h15,17,21-23,26H,2-14,16,18-20H2,1H3,(H,27,28);18H,4-17H2,1-3H3;12H,4-11H2,1-3H3
InChIKeyLUZONXFRUNLQHY-UHFFFAOYSA-N
XLogP15.97
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.49
LogP ≤ 515.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal with MolForge

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Related Compounds

4-[3-[bis(8-oxooctyl)amino]propylamino]pyrimidine-2-carbonitrile;9-methoxyheptadecane;3-methoxyundecane
CID 170755057
8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane
CID 156709958
ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate
CID 177064223
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
4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid
CID 168924617
[1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane
CID 171538961
9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
CID 156710179
heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate
CID 168924679
5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane
CID 170754994
heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate
CID 168924434
heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane
CID 177193961

Frequently Asked Questions

What is the IUPAC name of 9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal?
The IUPAC name of 9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal (CID 156710116) is 9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal.
What is the SMILES notation for 9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal?
The canonical SMILES for 9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal is CCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC.CNc1cnccc1NCCCN(CCCCCCCC=O)CCCCCCCC=O.
What is the InChIKey of 9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal?
The InChIKey is LUZONXFRUNLQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O2.C18H38O.C12H26O/c1-26-25-23-27-17-15-24(25)28-16-14-20-29(18-10-6-2-4-8-12-21-30)19-11-7-3-5-9-13-22-31;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/h15,17,21-23,26H,2-14,16,18-20H2,1H3,(H,27,28);18H,4-17H2,1-3H3;12H,4-11H2,1-3H3.
What are the key properties of 9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal?
9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal has a molecular weight of 889.49 g/mol, XLogP of 15.97, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal is sourced from PubChem (CID 156710116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).