N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine

C47H97NO2 — CID 123548624

IUPACN-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)N(C)CC(C)(C)CC(C)(CC)CCC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C47H97NO2/c1-13-17-19-21-23-25-27-29-31-33-35-43(36-34-32-30-28-26-24-22-20-18-14-2)48(11)42-44(5,6)41-46(9,15-3)37-38-47(10,16-4)50-40-39-45(7,8)49-12/h43H,13-42H2,1-12H3
InChIKeyCEGAVZKPDDTKNX-UHFFFAOYSA-N
MW708.30 g/mol
LogP15.52
Rot. Bonds37

About N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine

N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine (PubChem CID 123548624) has the molecular formula C47H97NO2 and a molecular weight of 708.30 g/mol. Its IUPAC name is N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine.

Molecular Properties

Compound NameN-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine
PubChem CID123548624
Molecular FormulaC47H97NO2
Molecular Weight708.30 g/mol
Exact Mass707.75
IUPAC NameN-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)N(C)CC(C)(C)CC(C)(CC)CCC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C47H97NO2/c1-13-17-19-21-23-25-27-29-31-33-35-43(36-34-32-30-28-26-24-22-20-18-14-2)48(11)42-44(5,6)41-46(9,15-3)37-38-47(10,16-4)50-40-39-45(7,8)49-12/h43H,13-42H2,1-12H3
InChIKeyCEGAVZKPDDTKNX-UHFFFAOYSA-N
XLogP15.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.30
LogP ≤ 515.52
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-tetramethylnonyl]-N-methylpentacosan-13-amine?
The IUPAC name of N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine (CID 123548624) is N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine.
What is the SMILES notation for N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine?
The canonical SMILES for N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine is CCCCCCCCCCCCC(CCCCCCCCCCCC)N(C)CC(C)(C)CC(C)(CC)CCC(C)(CC)OCCC(C)(C)OC.
What is the InChIKey of N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine?
The InChIKey is CEGAVZKPDDTKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H97NO2/c1-13-17-19-21-23-25-27-29-31-33-35-43(36-34-32-30-28-26-24-22-20-18-14-2)48(11)42-44(5,6)41-46(9,15-3)37-38-47(10,16-4)50-40-39-45(7,8)49-12/h43H,13-42H2,1-12H3.
What are the key properties of N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine?
N-[4-ethyl-7-(3-methoxy-3-methylbutoxy)-2,2,4,7-tetramethylnonyl]-N-methylpentacosan-13-amine has a molecular weight of 708.30 g/mol, XLogP of 15.52, 37 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-tetramethylnonyl]-N-methylpentacosan-13-amine is sourced from PubChem (CID 123548624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).