octatriaconta-9,12,26,29-tetraenediamide

C38H68N2O2 — CID 154085850

IUPACoctatriaconta-9,12,26,29-tetraenediamide
SMILESNC(=O)CCCCCCCC=CCC=CCCCCCCCCCCCCC=CCC=CCCCCCCCC(N)=O
InChIInChI=1S/C38H68N2O2/c39-37(41)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/h13-16,19-22H,1-12,17-18,23-36H2,(H2,39,41)(H2,40,42)
InChIKeyCIEHAIXQMYYZGA-UHFFFAOYSA-N
MW584.97 g/mol
LogP11.10
Rot. Bonds33

About octatriaconta-9,12,26,29-tetraenediamide

octatriaconta-9,12,26,29-tetraenediamide (PubChem CID 154085850) has the molecular formula C38H68N2O2 and a molecular weight of 584.97 g/mol. Its IUPAC name is octatriaconta-9,12,26,29-tetraenediamide.

Molecular Properties

Compound Nameoctatriaconta-9,12,26,29-tetraenediamide
PubChem CID154085850
Molecular FormulaC38H68N2O2
Molecular Weight584.97 g/mol
Exact Mass584.53
IUPAC Nameoctatriaconta-9,12,26,29-tetraenediamide
SMILESNC(=O)CCCCCCCC=CCC=CCCCCCCCCCCCCC=CCC=CCCCCCCCC(N)=O
InChIInChI=1S/C38H68N2O2/c39-37(41)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/h13-16,19-22H,1-12,17-18,23-36H2,(H2,39,41)(H2,40,42)
InChIKeyCIEHAIXQMYYZGA-UHFFFAOYSA-N
XLogP11.10
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 511.10
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

heptatriaconta-9,12,25,28-tetraenediamide
CID 154187991
hentetraconta-10,31-dienediamide
CID 175604494
dopentaconta-13,39-dienediamide
CID 154089546
(E)-hexadec-8-enediamide
CID 21140246
(9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid
CID 87384657
icosa-8,12-dienediamide
CID 154110661
tricosa-7,10,18-trienamide
CID 90687362
octadec-15-enamide
CID 54276805
(E)-icos-11-enamide
CID 5365373
octadec-8-enamide
CID 57212690
(Z)-tetratriacont-9-enamide
CID 86624387
(Z)-tricos-15-enamide
CID 155109212

Frequently Asked Questions

What is the IUPAC name of octatriaconta-9,12,26,29-tetraenediamide?
The IUPAC name of octatriaconta-9,12,26,29-tetraenediamide (CID 154085850) is octatriaconta-9,12,26,29-tetraenediamide.
What is the SMILES notation for octatriaconta-9,12,26,29-tetraenediamide?
The canonical SMILES for octatriaconta-9,12,26,29-tetraenediamide is NC(=O)CCCCCCCC=CCC=CCCCCCCCCCCCCC=CCC=CCCCCCCCC(N)=O.
What is the InChIKey of octatriaconta-9,12,26,29-tetraenediamide?
The InChIKey is CIEHAIXQMYYZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N2O2/c39-37(41)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/h13-16,19-22H,1-12,17-18,23-36H2,(H2,39,41)(H2,40,42).
What are the key properties of octatriaconta-9,12,26,29-tetraenediamide?
octatriaconta-9,12,26,29-tetraenediamide has a molecular weight of 584.97 g/mol, XLogP of 11.10, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octatriaconta-9,12,26,29-tetraenediamide is sourced from PubChem (CID 154085850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).