N,N-dioctadecylaniline

C42H79N — CID 4106142

IUPACN,N-dioctadecylaniline
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C42H79N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-43(42-38-34-33-35-39-42)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-39H,3-32,36-37,40-41H2,1-2H3
InChIKeyJDEDKRLRGDEWKM-UHFFFAOYSA-N
MW598.10 g/mol
LogP15.02
Rot. Bonds35

About N,N-dioctadecylaniline

N,N-dioctadecylaniline (PubChem CID 4106142) has the molecular formula C42H79N and a molecular weight of 598.10 g/mol. Its IUPAC name is N,N-dioctadecylaniline.

Molecular Properties

Compound NameN,N-dioctadecylaniline
PubChem CID4106142
Molecular FormulaC42H79N
Molecular Weight598.10 g/mol
Exact Mass597.62
IUPAC NameN,N-dioctadecylaniline
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C42H79N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-43(42-38-34-33-35-39-42)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-39H,3-32,36-37,40-41H2,1-2H3
InChIKeyJDEDKRLRGDEWKM-UHFFFAOYSA-N
XLogP15.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.10
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,N-dioctadecylaniline?
The IUPAC name of N,N-dioctadecylaniline (CID 4106142) is N,N-dioctadecylaniline.
What is the SMILES notation for N,N-dioctadecylaniline?
The canonical SMILES for N,N-dioctadecylaniline is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccccc1.
What is the InChIKey of N,N-dioctadecylaniline?
The InChIKey is JDEDKRLRGDEWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H79N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-43(42-38-34-33-35-39-42)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-39H,3-32,36-37,40-41H2,1-2H3.
What are the key properties of N,N-dioctadecylaniline?
N,N-dioctadecylaniline has a molecular weight of 598.10 g/mol, XLogP of 15.02, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctadecylaniline is sourced from PubChem (CID 4106142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).