N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide

C60H114N4O3 — CID 85077312

IUPACN-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCC=CCCCCCCCC)CCNC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C60H114N4O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(65)61-52-55-64(56-53-62-59(66)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-54-63-60(67)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-57H2,1-3H3,(H,61,65)(H,62,66)(H,63,67)
InChIKeyXZZPMNWCCJTAFH-UHFFFAOYSA-N
MW939.60 g/mol
LogP16.75
Rot. Bonds54

About N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide

N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide (PubChem CID 85077312) has the molecular formula C60H114N4O3 and a molecular weight of 939.60 g/mol. Its IUPAC name is N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide.

Molecular Properties

Compound NameN-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
PubChem CID85077312
Molecular FormulaC60H114N4O3
Molecular Weight939.60 g/mol
Exact Mass938.89
IUPAC NameN-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCC=CCCCCCCCC)CCNC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C60H114N4O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(65)61-52-55-64(56-53-62-59(66)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-54-63-60(67)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-57H2,1-3H3,(H,61,65)(H,62,66)(H,63,67)
InChIKeyXZZPMNWCCJTAFH-UHFFFAOYSA-N
XLogP16.75
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds54
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.60
LogP ≤ 516.75
H-Bond Donors ≤ 53
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

(E)-N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]octadec-9-enamide
CID 6437128
N-[2-(dipropylamino)ethyl]hexadecanamide
CID 19068804
N-[2-(dibutylamino)ethyl]dodecanamide
CID 23372327
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[2-(heptanoylamino)ethyl-[2-(propanoylamino)ethyl]amino]ethyl]heptanamide
CID 90956908
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide?
The IUPAC name of N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide (CID 85077312) is N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide.
What is the SMILES notation for N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide?
The canonical SMILES for N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCC=CCCCCCCCC)CCNC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide?
The InChIKey is XZZPMNWCCJTAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H114N4O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(65)61-52-55-64(56-53-62-59(66)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-54-63-60(67)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-57H2,1-3H3,(H,61,65)(H,62,66)(H,63,67).
What are the key properties of N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide?
N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide has a molecular weight of 939.60 g/mol, XLogP of 16.75, 54 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide is sourced from PubChem (CID 85077312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).