N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine

C44H84N2O2 — CID 89182985

IUPACN'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CNCCCCCCN)OCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C44H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-32-36-40-47-43-44(42-46-39-35-31-30-34-38-45)48-41-37-33-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44,46H,3-10,15-16,21-43,45H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyFFOPPITZYNDOEE-MAZCIEHSSA-N
MW673.17 g/mol
LogP12.73
Rot. Bonds40

About N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine

N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine (PubChem CID 89182985) has the molecular formula C44H84N2O2 and a molecular weight of 673.17 g/mol. Its IUPAC name is N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine
PubChem CID89182985
Molecular FormulaC44H84N2O2
Molecular Weight673.17 g/mol
Exact Mass672.65
IUPAC NameN'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CNCCCCCCN)OCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C44H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-32-36-40-47-43-44(42-46-39-35-31-30-34-38-45)48-41-37-33-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44,46H,3-10,15-16,21-43,45H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyFFOPPITZYNDOEE-MAZCIEHSSA-N
XLogP12.73
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.17
LogP ≤ 512.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine?
The IUPAC name of N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine (CID 89182985) is N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine.
What is the SMILES notation for N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine?
The canonical SMILES for N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CNCCCCCCN)OCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine?
The InChIKey is FFOPPITZYNDOEE-MAZCIEHSSA-N. The full InChI is InChI=1S/C44H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-32-36-40-47-43-44(42-46-39-35-31-30-34-38-45)48-41-37-33-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44,46H,3-10,15-16,21-43,45H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine?
N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine has a molecular weight of 673.17 g/mol, XLogP of 12.73, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]hexane-1,6-diamine is sourced from PubChem (CID 89182985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).