N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine

C53H109NO2 — CID 123272803

IUPACN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)N(C)CC(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C53H109NO2/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)54(11)48-51(5,6)47-50(3,4)43-44-53(9,10)56-46-45-52(7,8)55-12/h49H,13-48H2,1-12H3
InChIKeyPMIPGYBTQZSWMR-UHFFFAOYSA-N
MW792.46 g/mol
LogP17.86
Rot. Bonds43

About N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine

N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine (PubChem CID 123272803) has the molecular formula C53H109NO2 and a molecular weight of 792.46 g/mol. Its IUPAC name is N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine.

Molecular Properties

Compound NameN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine
PubChem CID123272803
Molecular FormulaC53H109NO2
Molecular Weight792.46 g/mol
Exact Mass791.85
IUPAC NameN-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)N(C)CC(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C53H109NO2/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)54(11)48-51(5,6)47-50(3,4)43-44-53(9,10)56-46-45-52(7,8)55-12/h49H,13-48H2,1-12H3
InChIKeyPMIPGYBTQZSWMR-UHFFFAOYSA-N
XLogP17.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.46
LogP ≤ 517.86
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-methyltritriacontan-17-amine?
The IUPAC name of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine (CID 123272803) is N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine.
What is the SMILES notation for N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine?
The canonical SMILES for N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)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-methyltritriacontan-17-amine?
The InChIKey is PMIPGYBTQZSWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H109NO2/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2)54(11)48-51(5,6)47-50(3,4)43-44-53(9,10)56-46-45-52(7,8)55-12/h49H,13-48H2,1-12H3.
What are the key properties of N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine?
N-[7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctyl]-N-methyltritriacontan-17-amine has a molecular weight of 792.46 g/mol, XLogP of 17.86, 43 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-methyltritriacontan-17-amine is sourced from PubChem (CID 123272803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).