hentetraconta-10,31-dienediamide

C41H78N2O2 — CID 175604494

IUPAChentetraconta-10,31-dienediamide
SMILESNC(=O)CCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCC(N)=O
InChIInChI=1S/C41H78N2O2/c42-40(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(43)45/h20-23H,1-19,24-39H2,(H2,42,44)(H2,43,45)
InChIKeyLJTXWAQOPKOQIL-UHFFFAOYSA-N
MW631.09 g/mol
LogP12.72
Rot. Bonds38

About hentetraconta-10,31-dienediamide

hentetraconta-10,31-dienediamide (PubChem CID 175604494) has the molecular formula C41H78N2O2 and a molecular weight of 631.09 g/mol. Its IUPAC name is hentetraconta-10,31-dienediamide.

Molecular Properties

Compound Namehentetraconta-10,31-dienediamide
PubChem CID175604494
Molecular FormulaC41H78N2O2
Molecular Weight631.09 g/mol
Exact Mass630.61
IUPAC Namehentetraconta-10,31-dienediamide
SMILESNC(=O)CCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCC(N)=O
InChIInChI=1S/C41H78N2O2/c42-40(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(43)45/h20-23H,1-19,24-39H2,(H2,42,44)(H2,43,45)
InChIKeyLJTXWAQOPKOQIL-UHFFFAOYSA-N
XLogP12.72
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.09
LogP ≤ 512.72
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

dopentaconta-13,39-dienediamide
CID 154089546
(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-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
octadec-9-enamide
CID 75990485

Frequently Asked Questions

What is the IUPAC name of hentetraconta-10,31-dienediamide?
The IUPAC name of hentetraconta-10,31-dienediamide (CID 175604494) is hentetraconta-10,31-dienediamide.
What is the SMILES notation for hentetraconta-10,31-dienediamide?
The canonical SMILES for hentetraconta-10,31-dienediamide is NC(=O)CCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCC(N)=O.
What is the InChIKey of hentetraconta-10,31-dienediamide?
The InChIKey is LJTXWAQOPKOQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78N2O2/c42-40(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(43)45/h20-23H,1-19,24-39H2,(H2,42,44)(H2,43,45).
What are the key properties of hentetraconta-10,31-dienediamide?
hentetraconta-10,31-dienediamide has a molecular weight of 631.09 g/mol, XLogP of 12.72, 38 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hentetraconta-10,31-dienediamide is sourced from PubChem (CID 175604494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).