2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine

C55H113NO2 — CID 123435710

IUPAC2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CN(C)CCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C55H113NO2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-53(52-56(7)50-45-48-55(5,6)58-51-49-54(3,4)57-8)47-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h53H,9-52H2,1-8H3
InChIKeyHFYCTZCQNUADDF-UHFFFAOYSA-N
MW820.51 g/mol
LogP18.79
Rot. Bonds49

About 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine

2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine (PubChem CID 123435710) has the molecular formula C55H113NO2 and a molecular weight of 820.51 g/mol. Its IUPAC name is 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine.

Molecular Properties

Compound Name2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine
PubChem CID123435710
Molecular FormulaC55H113NO2
Molecular Weight820.51 g/mol
Exact Mass819.88
IUPAC Name2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CN(C)CCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C55H113NO2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-53(52-56(7)50-45-48-55(5,6)58-51-49-54(3,4)57-8)47-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h53H,9-52H2,1-8H3
InChIKeyHFYCTZCQNUADDF-UHFFFAOYSA-N
XLogP18.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.51
LogP ≤ 518.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine?
The IUPAC name of 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine (CID 123435710) is 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine.
What is the SMILES notation for 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine?
The canonical SMILES for 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CN(C)CCCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine?
The InChIKey is HFYCTZCQNUADDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H113NO2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-53(52-56(7)50-45-48-55(5,6)58-51-49-54(3,4)57-8)47-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h53H,9-52H2,1-8H3.
What are the key properties of 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine?
2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine has a molecular weight of 820.51 g/mol, XLogP of 18.79, 49 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyldocosan-1-amine is sourced from PubChem (CID 123435710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).