N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine

C62H127NO2 — CID 123651640

IUPACN-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)N(C)CC(C)(C)CC(C)(CC)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C62H127NO2/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-58(51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-14-2)63(11)57-59(4,5)56-62(10,15-3)53-52-61(8,9)65-55-54-60(6,7)64-12/h58H,13-57H2,1-12H3
InChIKeyZKSQWCIWMXXKDL-UHFFFAOYSA-N
MW918.70 g/mol
LogP21.37
Rot. Bonds52

About N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine

N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine (PubChem CID 123651640) has the molecular formula C62H127NO2 and a molecular weight of 918.70 g/mol. Its IUPAC name is N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine.

Molecular Properties

Compound NameN-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine
PubChem CID123651640
Molecular FormulaC62H127NO2
Molecular Weight918.70 g/mol
Exact Mass917.99
IUPAC NameN-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)N(C)CC(C)(C)CC(C)(CC)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C62H127NO2/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-58(51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-14-2)63(11)57-59(4,5)56-62(10,15-3)53-52-61(8,9)65-55-54-60(6,7)64-12/h58H,13-57H2,1-12H3
InChIKeyZKSQWCIWMXXKDL-UHFFFAOYSA-N
XLogP21.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds52
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.70
LogP ≤ 521.37
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-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine?
The IUPAC name of N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine (CID 123651640) is N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine.
What is the SMILES notation for N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine?
The canonical SMILES for N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)N(C)CC(C)(C)CC(C)(CC)CCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine?
The InChIKey is ZKSQWCIWMXXKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H127NO2/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-58(51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-14-2)63(11)57-59(4,5)56-62(10,15-3)53-52-61(8,9)65-55-54-60(6,7)64-12/h58H,13-57H2,1-12H3.
What are the key properties of N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine?
N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine has a molecular weight of 918.70 g/mol, XLogP of 21.37, 52 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethyloctyl]-N-methylhentetracontan-21-amine is sourced from PubChem (CID 123651640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).