dopentaconta-13,39-dienediamide

C52H100N2O2 — CID 154089546

IUPACdopentaconta-13,39-dienediamide
SMILESNC(=O)CCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCC(N)=O
InChIInChI=1S/C52H100N2O2/c53-51(55)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52(54)56/h25-28H,1-24,29-50H2,(H2,53,55)(H2,54,56)
InChIKeyVPUJMSVAGPFVLS-UHFFFAOYSA-N
MW785.38 g/mol
LogP17.01
Rot. Bonds49

About dopentaconta-13,39-dienediamide

dopentaconta-13,39-dienediamide (PubChem CID 154089546) has the molecular formula C52H100N2O2 and a molecular weight of 785.38 g/mol. Its IUPAC name is dopentaconta-13,39-dienediamide.

Molecular Properties

Compound Namedopentaconta-13,39-dienediamide
PubChem CID154089546
Molecular FormulaC52H100N2O2
Molecular Weight785.38 g/mol
Exact Mass784.78
IUPAC Namedopentaconta-13,39-dienediamide
SMILESNC(=O)CCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCC(N)=O
InChIInChI=1S/C52H100N2O2/c53-51(55)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52(54)56/h25-28H,1-24,29-50H2,(H2,53,55)(H2,54,56)
InChIKeyVPUJMSVAGPFVLS-UHFFFAOYSA-N
XLogP17.01
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds49
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.38
LogP ≤ 517.01
H-Bond Donors ≤ 52
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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Related Compounds

hentetraconta-10,31-dienediamide
CID 175604494
(E)-hexadec-8-enediamide
CID 21140246
icosa-8,12-dienediamide
CID 154110661
octatriaconta-9,12,26,29-tetraenediamide
CID 154085850
heptatriaconta-9,12,25,28-tetraenediamide
CID 154187991
(Z)-tetratriacont-9-enamide
CID 86624387
octadec-9-enamide
CID 75990485
octadec-15-enamide
CID 54276805
(E)-icos-11-enamide
CID 5365373
octadec-8-enamide
CID 57212690
(Z)-tricos-15-enamide
CID 155109212
(Z)-(113C)octadec-9-enamide
CID 175811454

Frequently Asked Questions

What is the IUPAC name of dopentaconta-13,39-dienediamide?
The IUPAC name of dopentaconta-13,39-dienediamide (CID 154089546) is dopentaconta-13,39-dienediamide.
What is the SMILES notation for dopentaconta-13,39-dienediamide?
The canonical SMILES for dopentaconta-13,39-dienediamide is NC(=O)CCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCC(N)=O.
What is the InChIKey of dopentaconta-13,39-dienediamide?
The InChIKey is VPUJMSVAGPFVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100N2O2/c53-51(55)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52(54)56/h25-28H,1-24,29-50H2,(H2,53,55)(H2,54,56).
What are the key properties of dopentaconta-13,39-dienediamide?
dopentaconta-13,39-dienediamide has a molecular weight of 785.38 g/mol, XLogP of 17.01, 49 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dopentaconta-13,39-dienediamide is sourced from PubChem (CID 154089546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).