(9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide

C26H53N5O — CID 6366313

IUPAC(9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCNCCNCCNCCN
InChIInChI=1S/C26H53N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)31-25-24-30-23-22-29-21-20-28-19-18-27/h6-7,9-10,28-30H,2-5,8,11-25,27H2,1H3,(H,31,32)/b7-6+,10-9+
InChIKeyIGTHUKCHFWQYHW-AVQMFFATSA-N
MW451.74 g/mol
LogP3.64
Rot. Bonds25

About (9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide

(9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide (PubChem CID 6366313) has the molecular formula C26H53N5O and a molecular weight of 451.74 g/mol. Its IUPAC name is (9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide
PubChem CID6366313
Molecular FormulaC26H53N5O
Molecular Weight451.74 g/mol
Exact Mass451.43
IUPAC Name(9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCNCCNCCNCCN
InChIInChI=1S/C26H53N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)31-25-24-30-23-22-29-21-20-28-19-18-27/h6-7,9-10,28-30H,2-5,8,11-25,27H2,1H3,(H,31,32)/b7-6+,10-9+
InChIKeyIGTHUKCHFWQYHW-AVQMFFATSA-N
XLogP3.64
TPSA91.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.74
LogP ≤ 53.64
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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Related Compounds

N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]octadeca-9,12-dienamide
CID 3023011
(Z)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadec-9-enamide
CID 20836285
N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide
CID 57356255
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-[2-(2-aminoethylamino)ethyl]dodecanamide;dihydrobromide
CID 175205777
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide
CID 10819608
(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide
CID 6366527
N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid
CID 174758491

Frequently Asked Questions

What is the IUPAC name of (9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide?
The IUPAC name of (9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide (CID 6366313) is (9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide.
What is the SMILES notation for (9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide?
The canonical SMILES for (9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide is CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCNCCNCCNCCN.
What is the InChIKey of (9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide?
The InChIKey is IGTHUKCHFWQYHW-AVQMFFATSA-N. The full InChI is InChI=1S/C26H53N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)31-25-24-30-23-22-29-21-20-28-19-18-27/h6-7,9-10,28-30H,2-5,8,11-25,27H2,1H3,(H,31,32)/b7-6+,10-9+.
What are the key properties of (9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide?
(9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide has a molecular weight of 451.74 g/mol, XLogP of 3.64, 25 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide is sourced from PubChem (CID 6366313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).