N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine

C46H85N — CID 54387361

IUPACN-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCC=Cc1ccccc1)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H85N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-47(45-39-36-42-46-40-34-33-35-41-46)44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,40-42H,3-32,37-39,43-45H2,1-2H3
InChIKeyVEEIKQOBWWPJRQ-UHFFFAOYSA-N
MW652.19 g/mol
LogP15.91
Rot. Bonds38

About N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine

N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine (PubChem CID 54387361) has the molecular formula C46H85N and a molecular weight of 652.19 g/mol. Its IUPAC name is N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine.

Molecular Properties

Compound NameN-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine
PubChem CID54387361
Molecular FormulaC46H85N
Molecular Weight652.19 g/mol
Exact Mass651.67
IUPAC NameN-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCC=Cc1ccccc1)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H85N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-47(45-39-36-42-46-40-34-33-35-41-46)44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,40-42H,3-32,37-39,43-45H2,1-2H3
InChIKeyVEEIKQOBWWPJRQ-UHFFFAOYSA-N
XLogP15.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.19
LogP ≤ 515.91
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine?
The IUPAC name of N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine (CID 54387361) is N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine.
What is the SMILES notation for N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine?
The canonical SMILES for N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine is CCCCCCCCCCCCCCCCCCN(CCC=Cc1ccccc1)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine?
The InChIKey is VEEIKQOBWWPJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H85N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-47(45-39-36-42-46-40-34-33-35-41-46)44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,40-42H,3-32,37-39,43-45H2,1-2H3.
What are the key properties of N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine?
N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine has a molecular weight of 652.19 g/mol, XLogP of 15.91, 38 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine is sourced from PubChem (CID 54387361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).