N-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide

C31H53N5O2 — CID 123598049

IUPACN-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C)C(=O)NCCNCCNCCN
InChIInChI=1S/C31H53N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(37)36-29(2)31(38)35-28-27-34-26-25-33-24-23-32/h4-5,7-8,10-11,13-14,16-17,19-20,29,33-34H,3,6,9,12,15,18,21-28,32H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyCEINHWMMKHHSTM-UHFFFAOYSA-N
MW527.80 g/mol
LogP4.22
Rot. Bonds24

About N-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide

N-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 123598049) has the molecular formula C31H53N5O2 and a molecular weight of 527.80 g/mol. Its IUPAC name is N-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound NameN-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID123598049
Molecular FormulaC31H53N5O2
Molecular Weight527.80 g/mol
Exact Mass527.42
IUPAC NameN-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C)C(=O)NCCNCCNCCN
InChIInChI=1S/C31H53N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(37)36-29(2)31(38)35-28-27-34-26-25-33-24-23-32/h4-5,7-8,10-11,13-14,16-17,19-20,29,33-34H,3,6,9,12,15,18,21-28,32H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyCEINHWMMKHHSTM-UHFFFAOYSA-N
XLogP4.22
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.80
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of N-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide (CID 123598049) is N-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for N-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for N-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C)C(=O)NCCNCCNCCN.
What is the InChIKey of N-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is CEINHWMMKHHSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(37)36-29(2)31(38)35-28-27-34-26-25-33-24-23-32/h4-5,7-8,10-11,13-14,16-17,19-20,29,33-34H,3,6,9,12,15,18,21-28,32H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of N-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?
N-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 527.80 g/mol, XLogP of 4.22, 24 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 123598049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).