4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine

C52H102N4O2 — CID 91497736

IUPAC4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine
SMILESCCCCCC=CC=CCCCCCCCOC(CNCCCCC(CCCN)C(CCCN)CCCN)COCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C52H102N4O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-33-46-57-49-52(58-47-34-30-28-26-24-22-18-16-14-12-10-8-6-4-2)48-56-45-32-31-38-50(39-35-42-53)51(40-36-43-54)41-37-44-55/h11-14,16-19,50-52,56H,3-10,15,20-49,53-55H2,1-2H3
InChIKeyOTYRICHZTDBVRX-UHFFFAOYSA-N
MW815.41 g/mol
LogP13.44
Rot. Bonds48

About 4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine

4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine (PubChem CID 91497736) has the molecular formula C52H102N4O2 and a molecular weight of 815.41 g/mol. Its IUPAC name is 4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine.

Molecular Properties

Compound Name4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine
PubChem CID91497736
Molecular FormulaC52H102N4O2
Molecular Weight815.41 g/mol
Exact Mass814.80
IUPAC Name4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine
SMILESCCCCCC=CC=CCCCCCCCOC(CNCCCCC(CCCN)C(CCCN)CCCN)COCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C52H102N4O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-33-46-57-49-52(58-47-34-30-28-26-24-22-18-16-14-12-10-8-6-4-2)48-56-45-32-31-38-50(39-35-42-53)51(40-36-43-54)41-37-44-55/h11-14,16-19,50-52,56H,3-10,15,20-49,53-55H2,1-2H3
InChIKeyOTYRICHZTDBVRX-UHFFFAOYSA-N
XLogP13.44
TPSA108.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.41
LogP ≤ 513.44
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine?
The IUPAC name of 4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine (CID 91497736) is 4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine.
What is the SMILES notation for 4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine?
The canonical SMILES for 4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine is CCCCCC=CC=CCCCCCCCOC(CNCCCCC(CCCN)C(CCCN)CCCN)COCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine?
The InChIKey is OTYRICHZTDBVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102N4O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-33-46-57-49-52(58-47-34-30-28-26-24-22-18-16-14-12-10-8-6-4-2)48-56-45-32-31-38-50(39-35-42-53)51(40-36-43-54)41-37-44-55/h11-14,16-19,50-52,56H,3-10,15,20-49,53-55H2,1-2H3.
What are the key properties of 4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine?
4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine has a molecular weight of 815.41 g/mol, XLogP of 13.44, 48 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine is sourced from PubChem (CID 91497736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).