2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate

C56H111N3O2 — CID 171586175

IUPAC2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCN)CCCCCCCCCC(=O)OCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C56H111N3O2/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-38-43-49-58(53-48-57)50-44-39-36-31-32-37-42-47-56(60)61-55-54-59(51-45-40-34-28-20-17-14-11-8-5-2)52-46-41-35-29-21-18-15-12-9-6-3/h16,19,23-24H,4-15,17-18,20-22,25-55,57H2,1-3H3/b19-16-,24-23-
InChIKeyRHOVONXAUMICPO-FRIQFDFRSA-N
MW858.52 g/mol
LogP16.87
Rot. Bonds52

About 2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate

2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate (PubChem CID 171586175) has the molecular formula C56H111N3O2 and a molecular weight of 858.52 g/mol. Its IUPAC name is 2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate.

Molecular Properties

Compound Name2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
PubChem CID171586175
Molecular FormulaC56H111N3O2
Molecular Weight858.52 g/mol
Exact Mass857.87
IUPAC Name2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCN)CCCCCCCCCC(=O)OCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C56H111N3O2/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-38-43-49-58(53-48-57)50-44-39-36-31-32-37-42-47-56(60)61-55-54-59(51-45-40-34-28-20-17-14-11-8-5-2)52-46-41-35-29-21-18-15-12-9-6-3/h16,19,23-24H,4-15,17-18,20-22,25-55,57H2,1-3H3/b19-16-,24-23-
InChIKeyRHOVONXAUMICPO-FRIQFDFRSA-N
XLogP16.87
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds52
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.52
LogP ≤ 516.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate
CID 171586169
10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 171586173
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
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
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 53423503
2-[2-hydroxyethyl(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate;hydrochloride
CID 173188784
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521

Frequently Asked Questions

What is the IUPAC name of 2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?
The IUPAC name of 2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate (CID 171586175) is 2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate.
What is the SMILES notation for 2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?
The canonical SMILES for 2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCN)CCCCCCCCCC(=O)OCCN(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?
The InChIKey is RHOVONXAUMICPO-FRIQFDFRSA-N. The full InChI is InChI=1S/C56H111N3O2/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-38-43-49-58(53-48-57)50-44-39-36-31-32-37-42-47-56(60)61-55-54-59(51-45-40-34-28-20-17-14-11-8-5-2)52-46-41-35-29-21-18-15-12-9-6-3/h16,19,23-24H,4-15,17-18,20-22,25-55,57H2,1-3H3/b19-16-,24-23-.
What are the key properties of 2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?
2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate has a molecular weight of 858.52 g/mol, XLogP of 16.87, 52 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate is sourced from PubChem (CID 171586175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).