5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine

C54H106N4O2 — CID 123767920

IUPAC5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine
SMILESCCCCCC=CCC=CCCCCCCCCOCC(CNCCCCC(CCCCN)C(CCCN)CCCN)OCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C54H106N4O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-36-48-59-51-54(60-49-37-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)50-58-47-35-33-41-52(40-32-34-44-55)53(42-38-45-56)43-39-46-57/h11-14,17-20,52-54,58H,3-10,15-16,21-51,55-57H2,1-2H3
InChIKeyFJUOPURFXYPFTE-UHFFFAOYSA-N
MW843.47 g/mol
LogP14.22
Rot. Bonds50

About 5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine

5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine (PubChem CID 123767920) has the molecular formula C54H106N4O2 and a molecular weight of 843.47 g/mol. Its IUPAC name is 5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine.

Molecular Properties

Compound Name5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine
PubChem CID123767920
Molecular FormulaC54H106N4O2
Molecular Weight843.47 g/mol
Exact Mass842.83
IUPAC Name5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine
SMILESCCCCCC=CCC=CCCCCCCCCOCC(CNCCCCC(CCCCN)C(CCCN)CCCN)OCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C54H106N4O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-36-48-59-51-54(60-49-37-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)50-58-47-35-33-41-52(40-32-34-44-55)53(42-38-45-56)43-39-46-57/h11-14,17-20,52-54,58H,3-10,15-16,21-51,55-57H2,1-2H3
InChIKeyFJUOPURFXYPFTE-UHFFFAOYSA-N
XLogP14.22
TPSA108.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.47
LogP ≤ 514.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-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 5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine?
The IUPAC name of 5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine (CID 123767920) is 5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine.
What is the SMILES notation for 5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine?
The canonical SMILES for 5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine is CCCCCC=CCC=CCCCCCCCCOCC(CNCCCCC(CCCCN)C(CCCN)CCCN)OCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine?
The InChIKey is FJUOPURFXYPFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H106N4O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-36-48-59-51-54(60-49-37-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)50-58-47-35-33-41-52(40-32-34-44-55)53(42-38-45-56)43-39-46-57/h11-14,17-20,52-54,58H,3-10,15-16,21-51,55-57H2,1-2H3.
What are the key properties of 5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine?
5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine has a molecular weight of 843.47 g/mol, XLogP of 14.22, 50 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine is sourced from PubChem (CID 123767920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).