N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine

C55H113NO2 — CID 123617895

IUPACN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)N(C)CC(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C55H113NO2/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-51(44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)56(11)50-53(5,6)49-52(3,4)45-46-55(9,10)58-48-47-54(7,8)57-12/h51H,13-50H2,1-12H3
InChIKeyYSMDQLUJJFGOMR-UHFFFAOYSA-N
MW820.51 g/mol
LogP18.64
Rot. Bonds45

About N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine

N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine (PubChem CID 123617895) has the molecular formula C55H113NO2 and a molecular weight of 820.51 g/mol. Its IUPAC name is N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine.

Molecular Properties

Compound NameN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine
PubChem CID123617895
Molecular FormulaC55H113NO2
Molecular Weight820.51 g/mol
Exact Mass819.88
IUPAC NameN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)N(C)CC(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C55H113NO2/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-51(44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)56(11)50-53(5,6)49-52(3,4)45-46-55(9,10)58-48-47-54(7,8)57-12/h51H,13-50H2,1-12H3
InChIKeyYSMDQLUJJFGOMR-UHFFFAOYSA-N
XLogP18.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.51
LogP ≤ 518.64
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 N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine?
The IUPAC name of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine (CID 123617895) is N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine.
What is the SMILES notation for N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine?
The canonical SMILES for N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)N(C)CC(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine?
The InChIKey is YSMDQLUJJFGOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H113NO2/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-51(44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)56(11)50-53(5,6)49-52(3,4)45-46-55(9,10)58-48-47-54(7,8)57-12/h51H,13-50H2,1-12H3.
What are the key properties of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine?
N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine has a molecular weight of 820.51 g/mol, XLogP of 18.64, 45 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methylpentatriacontan-18-amine is sourced from PubChem (CID 123617895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).