N,N-diethylethanamine;docosanoic acid

C28H59NO2 — CID 53470672

IUPACN,N-diethylethanamine;docosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCN(CC)CC
InChIInChI=1S/C22H44O2.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-4-7(5-2)6-3/h2-21H2,1H3,(H,23,24);4-6H2,1-3H3
InChIKeyPSMOHQSASCTISF-UHFFFAOYSA-N
MW441.79 g/mol
LogP9.24
Rot. Bonds23

About N,N-diethylethanamine;docosanoic acid

N,N-diethylethanamine;docosanoic acid (PubChem CID 53470672) has the molecular formula C28H59NO2 and a molecular weight of 441.79 g/mol. Its IUPAC name is N,N-diethylethanamine;docosanoic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;docosanoic acid
PubChem CID53470672
Molecular FormulaC28H59NO2
Molecular Weight441.79 g/mol
Exact Mass441.45
IUPAC NameN,N-diethylethanamine;docosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCN(CC)CC
InChIInChI=1S/C22H44O2.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-4-7(5-2)6-3/h2-21H2,1H3,(H,23,24);4-6H2,1-3H3
InChIKeyPSMOHQSASCTISF-UHFFFAOYSA-N
XLogP9.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylethanamine;octanoic acid;hydrofluoride
CID 174857533
ethane;bis(tetradecanoic acid)
CID 160722701
ethane;methane;octadecanoic acid
CID 160893009
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;docosanoic acid?
The IUPAC name of N,N-diethylethanamine;docosanoic acid (CID 53470672) is N,N-diethylethanamine;docosanoic acid.
What is the SMILES notation for N,N-diethylethanamine;docosanoic acid?
The canonical SMILES for N,N-diethylethanamine;docosanoic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;docosanoic acid?
The InChIKey is PSMOHQSASCTISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-4-7(5-2)6-3/h2-21H2,1H3,(H,23,24);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;docosanoic acid?
N,N-diethylethanamine;docosanoic acid has a molecular weight of 441.79 g/mol, XLogP of 9.24, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;docosanoic acid is sourced from PubChem (CID 53470672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).