N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial)

C67H138N2O9 — CID 171658893

IUPACN',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial)
SMILESCCCCCCC(CCCCCC)OC.CCCCCCC(CCCCCC)OC.CCCCCCCC=O.CCN(CC)CCCCN(C)CC(COC)COC.O=CCCCCCCC=O.O=CCCCCCCC=O
InChIInChI=1S/C15H34N2O2.2C14H30O.2C8H14O2.C8H16O/c1-6-17(7-2)11-9-8-10-16(3)12-15(13-18-4)14-19-5;2*1-4-6-8-10-12-14(15-3)13-11-9-7-5-2;2*9-7-5-3-1-2-4-6-8-10;1-2-3-4-5-6-7-8-9/h15H,6-14H2,1-5H3;2*14H,4-13H2,1-3H3;2*7-8H,1-6H2;8H,2-7H2,1H3
InChIKeyUETBOKRXBNOZOE-UHFFFAOYSA-N
MW1115.85 g/mol
LogP17.83
Rot. Bonds55

About N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial)

N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial) (PubChem CID 171658893) has the molecular formula C67H138N2O9 and a molecular weight of 1115.85 g/mol. Its IUPAC name is N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial).

Molecular Properties

Compound NameN',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial)
PubChem CID171658893
Molecular FormulaC67H138N2O9
Molecular Weight1115.85 g/mol
Exact Mass1115.04
IUPAC NameN',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial)
SMILESCCCCCCC(CCCCCC)OC.CCCCCCC(CCCCCC)OC.CCCCCCCC=O.CCN(CC)CCCCN(C)CC(COC)COC.O=CCCCCCCC=O.O=CCCCCCCC=O
InChIInChI=1S/C15H34N2O2.2C14H30O.2C8H14O2.C8H16O/c1-6-17(7-2)11-9-8-10-16(3)12-15(13-18-4)14-19-5;2*1-4-6-8-10-12-14(15-3)13-11-9-7-5-2;2*9-7-5-3-1-2-4-6-8-10;1-2-3-4-5-6-7-8-9/h15H,6-14H2,1-5H3;2*14H,4-13H2,1-3H3;2*7-8H,1-6H2;8H,2-7H2,1H3
InChIKeyUETBOKRXBNOZOE-UHFFFAOYSA-N
XLogP17.83
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds55
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.85
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane
CID 156709958
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
acetaldehyde;8-[ethyl(nonyl)amino]octanal;methoxymethane
CID 168924423
8-aminooctanal;7-methoxytetradecane;propane
CID 168894528
5-(didecylamino)pentanal
CID 162037939
N-dodecyl-N,2-dimethyldodecan-1-amine
CID 167511099
ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
CID 167495428
N,N-dimethylmethanamine;ethane;octanal
CID 154679924
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
(3S)-3-methoxydecanal
CID 58437054
heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial)?
The IUPAC name of N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial) (CID 171658893) is N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial).
What is the SMILES notation for N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial)?
The canonical SMILES for N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial) is CCCCCCC(CCCCCC)OC.CCCCCCC(CCCCCC)OC.CCCCCCCC=O.CCN(CC)CCCCN(C)CC(COC)COC.O=CCCCCCCC=O.O=CCCCCCCC=O.
What is the InChIKey of N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial)?
The InChIKey is UETBOKRXBNOZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N2O2.2C14H30O.2C8H14O2.C8H16O/c1-6-17(7-2)11-9-8-10-16(3)12-15(13-18-4)14-19-5;2*1-4-6-8-10-12-14(15-3)13-11-9-7-5-2;2*9-7-5-3-1-2-4-6-8-10;1-2-3-4-5-6-7-8-9/h15H,6-14H2,1-5H3;2*14H,4-13H2,1-3H3;2*7-8H,1-6H2;8H,2-7H2,1H3.
What are the key properties of N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial)?
N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial) has a molecular weight of 1115.85 g/mol, XLogP of 17.83, 55 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial) is sourced from PubChem (CID 171658893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).