3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide

C46H86N4O2 — CID 164813974

IUPAC3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCC/C=C\C/C=C\CCCCC)CCN(C)C
InChIInChI=1S/C46H86N4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47-45(51)37-41-50(44-43-49(3)4)42-38-46(52)48-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-44H2,1-4H3,(H,47,51)(H,48,52)/b15-13-,16-14-,21-19-,22-20-
InChIKeyKMZZKIZZEYBMAI-KWXKLSQISA-N
MW727.22 g/mol
LogP11.49
Rot. Bonds39

About 3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide

3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide (PubChem CID 164813974) has the molecular formula C46H86N4O2 and a molecular weight of 727.22 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide
PubChem CID164813974
Molecular FormulaC46H86N4O2
Molecular Weight727.22 g/mol
Exact Mass726.68
IUPAC Name3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCC/C=C\C/C=C\CCCCC)CCN(C)C
InChIInChI=1S/C46H86N4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47-45(51)37-41-50(44-43-49(3)4)42-38-46(52)48-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-44H2,1-4H3,(H,47,51)(H,48,52)/b15-13-,16-14-,21-19-,22-20-
InChIKeyKMZZKIZZEYBMAI-KWXKLSQISA-N
XLogP11.49
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.22
LogP ≤ 511.49
H-Bond Donors ≤ 52
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-(dimethylamino)ethyl]icosa-5,8,11,14-tetraenamide
CID 90799931
3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
CID 58105724
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-decylpropanamide
CID 118180367
3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 46241399
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[2-[[3-(dodecylamino)-3-oxopropyl]-[3-oxo-3-(tridecylamino)propyl]amino]ethyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 139468441
N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
CID 85077312
N-tetradecyloctadec-9-enamide
CID 90860718
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide?
The IUPAC name of 3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide (CID 164813974) is 3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide?
The canonical SMILES for 3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide is CCCCC/C=C\C/C=C\CCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCC/C=C\C/C=C\CCCCC)CCN(C)C.
What is the InChIKey of 3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide?
The InChIKey is KMZZKIZZEYBMAI-KWXKLSQISA-N. The full InChI is InChI=1S/C46H86N4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47-45(51)37-41-50(44-43-49(3)4)42-38-46(52)48-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-44H2,1-4H3,(H,47,51)(H,48,52)/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide?
3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide has a molecular weight of 727.22 g/mol, XLogP of 11.49, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide is sourced from PubChem (CID 164813974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).