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

C54H111NO2 — CID 123508900

IUPAC2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]docosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CNCCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C54H111NO2/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-45-52(51-55-49-44-47-54(5,6)57-50-48-53(3,4)56-7)46-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h52,55H,8-51H2,1-7H3
InChIKeyOTXRRAWXEDKLSD-UHFFFAOYSA-N
MW806.49 g/mol
LogP18.45
Rot. Bonds49

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

2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]docosan-1-amine (PubChem CID 123508900) has the molecular formula C54H111NO2 and a molecular weight of 806.49 g/mol. Its IUPAC name is 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]docosan-1-amine.

Molecular Properties

Compound Name2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]docosan-1-amine
PubChem CID123508900
Molecular FormulaC54H111NO2
Molecular Weight806.49 g/mol
Exact Mass805.86
IUPAC Name2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]docosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CNCCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C54H111NO2/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-45-52(51-55-49-44-47-54(5,6)57-50-48-53(3,4)56-7)46-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h52,55H,8-51H2,1-7H3
InChIKeyOTXRRAWXEDKLSD-UHFFFAOYSA-N
XLogP18.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds49
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.49
LogP ≤ 518.45
H-Bond Donors ≤ 51
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]docosan-1-amine?
The IUPAC name of 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]docosan-1-amine (CID 123508900) is 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]docosan-1-amine.
What is the SMILES notation for 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]docosan-1-amine?
The canonical SMILES for 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]docosan-1-amine is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CNCCCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]docosan-1-amine?
The InChIKey is OTXRRAWXEDKLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H111NO2/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-45-52(51-55-49-44-47-54(5,6)57-50-48-53(3,4)56-7)46-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h52,55H,8-51H2,1-7H3.
What are the key properties of 2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]docosan-1-amine?
2-icosyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]docosan-1-amine has a molecular weight of 806.49 g/mol, XLogP of 18.45, 49 rotatable bonds, 1 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]docosan-1-amine is sourced from PubChem (CID 123508900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).