N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C28H48N4O — CID 123821068

IUPACN-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCNCCN
InChIInChI=1S/C28H48N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)32-27-26-31-25-24-30-23-22-29/h3-4,6-7,9-10,12-13,15-16,18-19,30-31H,2,5,8,11,14,17,20-27,29H2,1H3,(H,32,33)
InChIKeyJWSJTOMNKJALGL-UHFFFAOYSA-N
MW456.72 g/mol
LogP4.72
Rot. Bonds22

About N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 123821068) has the molecular formula C28H48N4O and a molecular weight of 456.72 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID123821068
Molecular FormulaC28H48N4O
Molecular Weight456.72 g/mol
Exact Mass456.38
IUPAC NameN-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCNCCN
InChIInChI=1S/C28H48N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)32-27-26-31-25-24-30-23-22-29/h3-4,6-7,9-10,12-13,15-16,18-19,30-31H,2,5,8,11,14,17,20-27,29H2,1H3,(H,32,33)
InChIKeyJWSJTOMNKJALGL-UHFFFAOYSA-N
XLogP4.72
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.72
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-[2-(2-aminoethylamino)ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 139676066
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide
CID 86696154
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]octadeca-9,12-dienamide
CID 3023011
(9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide
CID 6366313
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
(E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 129202482
(5Z,8Z,17Z)-N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 90031560
N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 140637385
(Z)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadec-9-enamide
CID 20836285
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 140612585
N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide
CID 57356255

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 123821068) is N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCNCCN.
What is the InChIKey of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is JWSJTOMNKJALGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)32-27-26-31-25-24-30-23-22-29/h3-4,6-7,9-10,12-13,15-16,18-19,30-31H,2,5,8,11,14,17,20-27,29H2,1H3,(H,32,33).
What are the key properties of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 456.72 g/mol, XLogP of 4.72, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 123821068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).