N-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide

C50H96N2O2 — CID 54027480

IUPACN-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CCCC)C(=O)CCCC
InChIInChI=1S/C50H96N2O2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-51(49(53)43-11-7-3)47-41-42-48-52(50(54)44-12-8-4)46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h23-26H,5-22,27-48H2,1-4H3
InChIKeyLDFOCUWGRWEZCD-UHFFFAOYSA-N
MW757.33 g/mol
LogP15.88
Rot. Bonds43

About N-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide

N-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide (PubChem CID 54027480) has the molecular formula C50H96N2O2 and a molecular weight of 757.33 g/mol. Its IUPAC name is N-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide.

Molecular Properties

Compound NameN-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide
PubChem CID54027480
Molecular FormulaC50H96N2O2
Molecular Weight757.33 g/mol
Exact Mass756.75
IUPAC NameN-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CCCC)C(=O)CCCC
InChIInChI=1S/C50H96N2O2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-51(49(53)43-11-7-3)47-41-42-48-52(50(54)44-12-8-4)46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h23-26H,5-22,27-48H2,1-4H3
InChIKeyLDFOCUWGRWEZCD-UHFFFAOYSA-N
XLogP15.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.33
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide?
The IUPAC name of N-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide (CID 54027480) is N-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide.
What is the SMILES notation for N-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide?
The canonical SMILES for N-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide is CCCCCCCCC=CCCCCCCCCN(CCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CCCC)C(=O)CCCC.
What is the InChIKey of N-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide?
The InChIKey is LDFOCUWGRWEZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H96N2O2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-51(49(53)43-11-7-3)47-41-42-48-52(50(54)44-12-8-4)46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h23-26H,5-22,27-48H2,1-4H3.
What are the key properties of N-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide?
N-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide has a molecular weight of 757.33 g/mol, XLogP of 15.88, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadec-9-enyl-N-[4-[octadec-9-enyl(pentanoyl)amino]butyl]pentanamide is sourced from PubChem (CID 54027480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).