N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide

C50H102N4O2 — CID 21492333

IUPACN-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCN)C(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H102N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(55)53-46-48-54(47-45-52-44-43-51)50(56)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52H,3-48,51H2,1-2H3,(H,53,55)
InChIKeyFAFXKQVKEYLMEG-UHFFFAOYSA-N
MW791.39 g/mol
LogP14.12
Rot. Bonds48

About N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide

N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide (PubChem CID 21492333) has the molecular formula C50H102N4O2 and a molecular weight of 791.39 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide
PubChem CID21492333
Molecular FormulaC50H102N4O2
Molecular Weight791.39 g/mol
Exact Mass790.80
IUPAC NameN-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCN)C(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H102N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(55)53-46-48-54(47-45-52-44-43-51)50(56)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52H,3-48,51H2,1-2H3,(H,53,55)
InChIKeyFAFXKQVKEYLMEG-UHFFFAOYSA-N
XLogP14.12
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.39
LogP ≤ 514.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 13255836
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N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
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N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
CID 3020501
(Z)-N-[2-[2-[[(Z)-octadec-9-enoyl]-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl]octadec-9-enamide
CID 90684442
N-(2-aminoethyl)nonanamide
CID 13028008
N-[2-(2-aminoethylamino)ethyl]heptadecanamide
CID 13469785
N-[2-(2-aminoethylamino)ethyl]nonanamide
CID 11959333
N-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethyl]octanamide
CID 71344394
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
N-[2-(2-aminoethylamino)ethyl]dodecanamide;dihydrobromide
CID 175205777
acetic acid;N-(2-aminoethyl)octanamide
CID 161257212

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide?
The IUPAC name of N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide (CID 21492333) is N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide.
What is the SMILES notation for N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide?
The canonical SMILES for N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide is CCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCN)C(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide?
The InChIKey is FAFXKQVKEYLMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H102N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(55)53-46-48-54(47-45-52-44-43-51)50(56)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52H,3-48,51H2,1-2H3,(H,53,55).
What are the key properties of N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide?
N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide has a molecular weight of 791.39 g/mol, XLogP of 14.12, 48 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide is sourced from PubChem (CID 21492333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).