10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate

C82H157N3O7 — CID 167224204

IUPAC10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCO)CCCCCCCCCC(=O)OCCCCCCCCCCN(CCO)CCCCCCCCCCOC(=O)CCCCCCCCCN(CCO)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C82H157N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-47-57-67-84(74-77-87)71-61-51-41-33-35-45-55-65-81(89)91-79-63-53-43-31-29-39-49-59-69-83(73-76-86)70-60-50-40-30-32-44-54-64-80-92-82(90)66-56-46-36-34-42-52-62-72-85(75-78-88)68-58-48-38-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,86-88H,3-10,15-16,21-80H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyAGMPQNNKDSJHOU-MAZCIEHSSA-N
MW1297.17 g/mol
LogP22.07
Rot. Bonds78

About 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate

10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate (PubChem CID 167224204) has the molecular formula C82H157N3O7 and a molecular weight of 1297.17 g/mol. Its IUPAC name is 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate.

Molecular Properties

Compound Name10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
PubChem CID167224204
Molecular FormulaC82H157N3O7
Molecular Weight1297.17 g/mol
Exact Mass1296.20
IUPAC Name10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCO)CCCCCCCCCC(=O)OCCCCCCCCCCN(CCO)CCCCCCCCCCOC(=O)CCCCCCCCCN(CCO)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C82H157N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-47-57-67-84(74-77-87)71-61-51-41-33-35-45-55-65-81(89)91-79-63-53-43-31-29-39-49-59-69-83(73-76-86)70-60-50-40-30-32-44-54-64-80-92-82(90)66-56-46-36-34-42-52-62-72-85(75-78-88)68-58-48-38-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,86-88H,3-10,15-16,21-80H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyAGMPQNNKDSJHOU-MAZCIEHSSA-N
XLogP22.07
TPSA123.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds78
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.17
LogP ≤ 522.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate with MolForge

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Related Compounds

10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decoxy]-10-oxodecyl]amino]decanoate
CID 171586109
10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 171586173
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
2-[2-hydroxyethyl(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate;hydrochloride
CID 173188784
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 53423503
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097713
14-hydroxytetradecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 170564253
29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098254
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521

Frequently Asked Questions

What is the IUPAC name of 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?
The IUPAC name of 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate (CID 167224204) is 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate.
What is the SMILES notation for 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?
The canonical SMILES for 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCO)CCCCCCCCCC(=O)OCCCCCCCCCCN(CCO)CCCCCCCCCCOC(=O)CCCCCCCCCN(CCO)CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?
The InChIKey is AGMPQNNKDSJHOU-MAZCIEHSSA-N. The full InChI is InChI=1S/C82H157N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-47-57-67-84(74-77-87)71-61-51-41-33-35-45-55-65-81(89)91-79-63-53-43-31-29-39-49-59-69-83(73-76-86)70-60-50-40-30-32-44-54-64-80-92-82(90)66-56-46-36-34-42-52-62-72-85(75-78-88)68-58-48-38-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,86-88H,3-10,15-16,21-80H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?
10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate has a molecular weight of 1297.17 g/mol, XLogP of 22.07, 78 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate is sourced from PubChem (CID 167224204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).