3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate

C50H92N2O6 — CID 169300237

IUPAC3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCC/C=C/C/C=C/CCCCCCCCC(=O)OCCCN(C)CCOCCOCCN(C)CCCOC(=O)CCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C50H92N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49(53)57-43-35-39-51(3)41-45-55-47-48-56-46-42-52(4)40-36-44-58-50(54)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11,13-14,16-17,19-20,22H,5-10,12,15,18,21,23-48H2,1-4H3/b13-11+,16-14+,19-17+,22-20+
InChIKeyFCAJMNGCOOEKPF-VCXHTEFYSA-N
MW817.29 g/mol
LogP12.38
Rot. Bonds45

About 3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate

3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate (PubChem CID 169300237) has the molecular formula C50H92N2O6 and a molecular weight of 817.29 g/mol. Its IUPAC name is 3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate
PubChem CID169300237
Molecular FormulaC50H92N2O6
Molecular Weight817.29 g/mol
Exact Mass816.70
IUPAC Name3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCC/C=C/C/C=C/CCCCCCCCC(=O)OCCCN(C)CCOCCOCCN(C)CCCOC(=O)CCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C50H92N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49(53)57-43-35-39-51(3)41-45-55-47-48-56-46-42-52(4)40-36-44-58-50(54)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11,13-14,16-17,19-20,22H,5-10,12,15,18,21,23-48H2,1-4H3/b13-11+,16-14+,19-17+,22-20+
InChIKeyFCAJMNGCOOEKPF-VCXHTEFYSA-N
XLogP12.38
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.29
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate with MolForge

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Related Compounds

2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate
CID 89272529
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 175136243
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 143847746

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate?
The IUPAC name of 3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate (CID 169300237) is 3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate.
What is the SMILES notation for 3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate?
The canonical SMILES for 3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate is CCCC/C=C/C/C=C/CCCCCCCCC(=O)OCCCN(C)CCOCCOCCN(C)CCCOC(=O)CCCCCCC/C=C/C/C=C/CCCCC.
What is the InChIKey of 3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate?
The InChIKey is FCAJMNGCOOEKPF-VCXHTEFYSA-N. The full InChI is InChI=1S/C50H92N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49(53)57-43-35-39-51(3)41-45-55-47-48-56-46-42-52(4)40-36-44-58-50(54)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11,13-14,16-17,19-20,22H,5-10,12,15,18,21,23-48H2,1-4H3/b13-11+,16-14+,19-17+,22-20+.
What are the key properties of 3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate?
3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 817.29 g/mol, XLogP of 12.38, 45 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 169300237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).